8001-2949 Screening compound: [4,5-bis(acetyloxy)-2-[(acetyloxy)methyl]-6-[(4-chlorophenyl)sulfanyl]oxan-3-yl]methyl acetate

8001-2949 Screening compound: [4,5-bis(acetyloxy)-2-[(acetyloxy)methyl]-6-[(4-chlorophenyl)sulfanyl]oxan-3-yl]methyl acetate
8001-2949 Screening compound: [4,5-bis(acetyloxy)-2-[(acetyloxy)methyl]-6-[(4-chlorophenyl)sulfanyl]oxan-3-yl]methyl acetate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8001-2949
[4,5-bis(acetyloxy)-2-[(acetyloxy)methyl]-6-[(4-chlorophenyl)sulfanyl]oxan-3-yl]methyl 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

8001-2949

Molecular Formula

C21H25ClO9S (C21 H25 ClO9 S)

Compound Name

[4,5-bis(acetyloxy)-2-[(acetyloxy)methyl]-6-[(4-chlorophenyl)sulfanyl]oxan-3-yl]methyl acetate

IUPAC name

[45-bis(acetyloxy)-2-[(acetyloxy)methyl]-6-[(4-chlorophenyl)sulfanyl]oxan-3-yl]methyl acetate

SMILES

CC(OCC(C(COC(C)=O)OC(C1OC(C)=O)Sc(cc2)ccc2Cl)C1OC(C)=O)=O

InChI

InChI=1S/C21H25ClO9S/c1-11(23)27-9-17-18(10-28-12(2)24)31-21(32-16-7-5-15(22)6-8-16)20(30-14(4)26)19(17)29-13(3)25/h5-8,17-21H,9-10H2,1-4H3

InChI Key

JIVHRBUJBOWJCB-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00472970

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

488.94

Hydrogen Bond Acceptors Count

14.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

12.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

3.018

Distribution Coefficient, logD

3.018

Water Solubility, LogSw

-3.17

Polar Surface Area

91.428

Acid Dissociation Constant (pKa)

24.24

Base Dissociation Constant (pKb)

0.00

Number of Chiral Centers

5.00

Percent sp3 carbon bonding

52.40

8001-2949 in Drug Discovery

Included in Screening Libraries

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Agro:
  • Agro

References: we are preparing a list of scientific research reports with 8001-2949 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8001-2949?
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What is the minimum amount of 8001-2949 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8001-2949
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8001-2949
  • 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 8001-2949 available by request