3814-0025 Screening compound: 2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohex-1-en-1-yl)(3,4,5-trimethoxyphenyl)methyl]-5,5-dimethylcyclohexane-1,3-dione

3814-0025 Screening compound: 2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohex-1-en-1-yl)(3,4,5-trimethoxyphenyl)methyl]-5,5-dimethylcyclohexane-1,3-dione
3814-0025 Screening compound: 2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohex-1-en-1-yl)(3,4,5-trimethoxyphenyl)methyl]-5,5-dimethylcyclohexane-1,3-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound 3814-0025
2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohex-1-en-1-yl)(3,4,5-trimethoxyphenyl)methyl]-5,5-dimethylcyclohexane-1,3-dione

Available from 1 mg

Formats:

  • Glass Vials (4ml Glass Vials VWR #97047-678)
  • 96-tube racks (Matrix #4247 96-well 1.4ml sealed with capmats, empty cols 1 & 12, 100uL of 10mM)

Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

3814-0025

Molecular Formula

C26H34O7 (C26 H34 O7)

Compound Name

2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohex-1-en-1-yl)(3,4,5-trimethoxyphenyl)methyl]-5,5-dimethylcyclohexane-1,3-dione

IUPAC name

2-[(2-hydroxy-44-dimethyl-6-oxocyclohex-1-en-1-yl)(345-trimethoxyphenyl)methyl]-55-dimethylcyclohexane-13-dione

SMILES

CC(C)(CC(C1C(c(cc2OC)cc(OC)c2OC)C(C(CC(C)(C)C2)=O)=C2O)=O)CC1=O

InChI

InChI=1S/C26H34O7/c1-25(2)10-15(27)22(16(28)11-25)21(23-17(29)12-26(3,4)13-18(23)30)14-8-19(31-5)24(33-7)20(9-14)32-6/h8-9,21-22,29H,10-13H2,1-7H3/t21-/m1/s1

InChI Key

SMDPPMFMPBQMSR-OAQYLSRUSA-N

MDL Number (MFCD)

MFCD00554628

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

458.55

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.543

Distribution Coefficient, logD

0.210

Water Solubility, LogSw

-2.24

Polar Surface Area

77.979

Acid Dissociation Constant (pKa)

5.07

Base Dissociation Constant (pKb)

0.00

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

57.70

3814-0025 in Drug Discovery

Included in Screening Libraries

Autophagy-Targeted Library (4564 compounds)

Dark Chemical Matter Library (18430 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Cancer
  • Digestive system
  • Respiratory tract
  • Nervous system
  • Male
  • Female
  • Cardiovascular
  • Skin
  • Metabolic
  • Immune system
Structure:
  • Pool

References: we are preparing a list of scientific research reports with 3814-0025 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3814-0025?
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What is the minimum amount of 3814-0025 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3814-0025
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3814-0025
  • 0.5–50 mg of dry powder sample in single glass vials, custom vials
  • DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)

Custom synthesis of 3814-0025 available by request