5212-1046 Screening compound: (9,11,13-trimethyl-8,15-dioxatetracyclo[10.2.2.0~2,7~.0~9,14~]hexadeca-2,4,6-trien-12-yl)methyl benzoate

5212-1046 Screening compound: (9,11,13-trimethyl-8,15-dioxatetracyclo[10.2.2.0~2,7~.0~9,14~]hexadeca-2,4,6-trien-12-yl)methyl benzoate
5212-1046 Screening compound: (9,11,13-trimethyl-8,15-dioxatetracyclo[10.2.2.0~2,7~.0~9,14~]hexadeca-2,4,6-trien-12-yl)methyl benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 5212-1046
(9,11,13-trimethyl-8,15-dioxatetracyclo[10.2.2.0~2,7~.0~9,14~]hexadeca-2,4,6-trien-12-yl)methyl benzoate

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

5212-1046

Molecular Formula

C25H28O4 (C25 H28 O4)

Compound Name

(9,11,13-trimethyl-8,15-dioxatetracyclo[10.2.2.0~2,7~.0~9,14~]hexadeca-2,4,6-trien-12-yl)methyl benzoate

IUPAC name

{91113-trimethyl-815-dioxatetracyclo[10.2.2.0^{27}.0^{914}]hexadeca-246-trien-12-yl}methyl benzoate

SMILES

CC(C1)C(COC(c2ccccc2)=O)(COC23)C(C)C3C1(C)Oc1c2cccc1

InChI

InChI=1S/C25H28O4/c1-16-13-24(3)21-17(2)25(16,15-28-23(26)18-9-5-4-6-10-18)14-27-22(21)19-11-7-8-12-20(19)29-24/h4-12,16-17,21-22H,13-15H2,1-3H3

InChI Key

WIFNCGJZNHYSGP-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01806805

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

392.49

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

5.087

Distribution Coefficient, logD

5.087

Water Solubility, LogSw

-5.19

Polar Surface Area

37.000

Acid Dissociation Constant (pKa)

24.89

Base Dissociation Constant (pKb)

0.00

Number of Chiral Centers

6.00

Percent sp3 carbon bonding

48.00

5212-1046 in Drug Discovery

Included in Screening Libraries

Anti-infective Library (19449 compounds)

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

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal

References: we are preparing a list of scientific research reports with 5212-1046 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5212-1046?
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What is the minimum amount of 5212-1046 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5212-1046
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5212-1046
  • 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 5212-1046 available by request