8014-9017 Screening compound: 5-methoxy-2-(6'-methoxy-1',3',4',9a'-tetrahydrospiro[cyclohexane-1,9'-xanthen]-4a'(2'H)-yl)phenyl thiophene-2-sulfonate

8014-9017 Screening compound: 5-methoxy-2-(6'-methoxy-1',3',4',9a'-tetrahydrospiro[cyclohexane-1,9'-xanthen]-4a'(2'H)-yl)phenyl thiophene-2-sulfonate
8014-9017 Screening compound: 5-methoxy-2-(6'-methoxy-1',3',4',9a'-tetrahydrospiro[cyclohexane-1,9'-xanthen]-4a'(2'H)-yl)phenyl thiophene-2-sulfonate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8014-9017
5-methoxy-2-(6'-methoxy-1',3',4',9a'-tetrahydrospiro[cyclohexane-1,9'-xanthen]-4a'(2'H)-yl)phenyl thiophene-2-sulfonate

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

8014-9017

Molecular Formula

C30H34O6S2 (C30 H34 O6 S2)

Compound Name

5-methoxy-2-(6'-methoxy-1',3',4',9a'-tetrahydrospiro[cyclohexane-1,9'-xanthen]-4a'(2'H)-yl)phenyl thiophene-2-sulfonate

IUPAC name

5-methoxy-2-{6'-methoxy-1'2'3'4'4'a9'a-hexahydrospiro[cyclohexane-19'-xanthen]-4'a-yl}phenyl thiophene-2-sulfonate

SMILES

COc1cc(OS(c2cccs2)(=O)=O)c(C(CCCC2)(C2C23CCCCC3)Oc3c2ccc(OC)c3)cc1

InChI

InChI=1S/C30H34O6S2/c1-33-21-11-13-23-25(19-21)35-30(17-7-4-9-27(30)29(23)15-5-3-6-16-29)24-14-12-22(34-2)20-26(24)36-38(31,32)28-10-8-18-37-28/h8,10-14,18-20,27H,3-7,9,15-17H2,1-2H3

InChI Key

YDHFZUWZDARWKT-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03820795

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

554.73

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

6.877

Distribution Coefficient, logD

6.877

Water Solubility, LogSw

-5.80

Polar Surface Area

58.404

Acid Dissociation Constant (pKa)

24.42

Base Dissociation Constant (pKb)

0.00

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

46.67

8014-9017 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 8014-9017 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8014-9017?
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What is the minimum amount of 8014-9017 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8014-9017
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8014-9017
  • 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 8014-9017 available by request