8020-7447 Screening compound: methyl 3-(3-hydroxy-6-{[(3-methoxyphenyl)sulfanyl]methyl}-4-oxo-4H-pyran-2-yl)-3-(7-methoxy-1,3-benzodioxol-5-yl)propanoate

8020-7447 Screening compound: methyl 3-(3-hydroxy-6-{[(3-methoxyphenyl)sulfanyl]methyl}-4-oxo-4H-pyran-2-yl)-3-(7-methoxy-1,3-benzodioxol-5-yl)propanoate
8020-7447 Screening compound: methyl 3-(3-hydroxy-6-{[(3-methoxyphenyl)sulfanyl]methyl}-4-oxo-4H-pyran-2-yl)-3-(7-methoxy-1,3-benzodioxol-5-yl)propanoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8020-7447
methyl 3-(3-hydroxy-6-{[(3-methoxyphenyl)sulfanyl]methyl}-4-oxo-4H-pyran-2-yl)-3-(7-methoxy-1,3-benzodioxol-5-yl)propanoate

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

8020-7447

Molecular Formula

C25H24O9S (C25 H24 O9 S)

Compound Name

methyl 3-(3-hydroxy-6-{[(3-methoxyphenyl)sulfanyl]methyl}-4-oxo-4H-pyran-2-yl)-3-(7-methoxy-1,3-benzodioxol-5-yl)propanoate

IUPAC name

methyl 3-(3-hydroxy-6-{[(3-methoxyphenyl)sulfanyl]methyl}-4-oxo-4H-pyran-2-yl)-3-(7-methoxy-2H-13-benzodioxol-5-yl)propanoate

SMILES

COC(CC(c1cc(OC)c2OCOc2c1)C(OC(CSc1cc(OC)ccc1)=CC1=O)=C1O)=O

InChI

InChI=1S/C25H24O9S/c1-29-15-5-4-6-17(9-15)35-12-16-10-19(26)23(28)24(34-16)18(11-22(27)31-3)14-7-20(30-2)25-21(8-14)32-13-33-25/h4-10,18,28H,11-13H2,1-3H3/t18-/m0/s1

InChI Key

RKQHHQCKXNTOCX-SFHVURJKSA-N

MDL Number (MFCD)

MFCD30711248

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

500.53

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

3.568

Distribution Coefficient, logD

3.478

Water Solubility, LogSw

-3.86

Polar Surface Area

89.731

Acid Dissociation Constant (pKa)

8.03

Base Dissociation Constant (pKb)

0.00

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

28.00

8020-7447 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 8020-7447 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8020-7447?
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What is the minimum amount of 8020-7447 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8020-7447
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8020-7447
  • 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 8020-7447 available by request