8007-0745 Screening compound: ethyl 2-{4-[(4,4-dimethyl-2,6-dioxocyclohexyl)(2-hydroxy-4,4-dimethyl-6-oxocyclohex-1-en-1-yl)methyl]phenoxy}acetate

8007-0745 Screening compound: ethyl 2-{4-[(4,4-dimethyl-2,6-dioxocyclohexyl)(2-hydroxy-4,4-dimethyl-6-oxocyclohex-1-en-1-yl)methyl]phenoxy}acetate
8007-0745 Screening compound: ethyl 2-{4-[(4,4-dimethyl-2,6-dioxocyclohexyl)(2-hydroxy-4,4-dimethyl-6-oxocyclohex-1-en-1-yl)methyl]phenoxy}acetate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8007-0745
ethyl 2-{4-[(4,4-dimethyl-2,6-dioxocyclohexyl)(2-hydroxy-4,4-dimethyl-6-oxocyclohex-1-en-1-yl)methyl]phenoxy}acetate

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

8007-0745

Molecular Formula

C27H34O7 (C27 H34 O7)

Compound Name

ethyl 2-{4-[(4,4-dimethyl-2,6-dioxocyclohexyl)(2-hydroxy-4,4-dimethyl-6-oxocyclohex-1-en-1-yl)methyl]phenoxy}acetate

IUPAC name

ethyl 2-{4-[(44-dimethyl-26-dioxocyclohexyl)(2-hydroxy-44-dimethyl-6-oxocyclohex-1-en-1-yl)methyl]phenoxy}acetate

SMILES

CCOC(COc1ccc(C(C(C(CC(C)(C)C2)=O)C2=O)C(C(CC(C)(C)C2)=O)=C2O)cc1)=O

InChI

InChI=1S/C27H34O7/c1-6-33-22(32)15-34-17-9-7-16(8-10-17)23(24-18(28)11-26(2,3)12-19(24)29)25-20(30)13-27(4,5)14-21(25)31/h7-10,23-24,30H,6,11-15H2,1-5H3/t23-/m1/s1

InChI Key

PCVOEVINOAWKRJ-HSZRJFAPSA-N

MDL Number (MFCD)

MFCD00828194

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

470.56

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.590

Distribution Coefficient, logD

0.257

Water Solubility, LogSw

-2.58

Polar Surface Area

82.659

Acid Dissociation Constant (pKa)

5.07

Base Dissociation Constant (pKb)

0.00

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

55.60

8007-0745 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 8007-0745 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8007-0745?
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What is the minimum amount of 8007-0745 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8007-0745
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8007-0745
  • 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 8007-0745 available by request