5547-0216 Screening compound: 3,3,6,6-tetramethyl-9-{4-[(2-methylphenyl)methoxy]phenyl}-2,3,4,5,6,7,8,9-octahydro-1H-xanthene-1,8-dione

5547-0216 Screening compound: 3,3,6,6-tetramethyl-9-{4-[(2-methylphenyl)methoxy]phenyl}-2,3,4,5,6,7,8,9-octahydro-1H-xanthene-1,8-dione
5547-0216 Screening compound: 3,3,6,6-tetramethyl-9-{4-[(2-methylphenyl)methoxy]phenyl}-2,3,4,5,6,7,8,9-octahydro-1H-xanthene-1,8-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound 5547-0216
3,3,6,6-tetramethyl-9-{4-[(2-methylphenyl)methoxy]phenyl}-2,3,4,5,6,7,8,9-octahydro-1H-xanthene-1,8-dione

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

5547-0216

Molecular Formula

C31H34O4 (C31 H34 O4)

Compound Name

3,3,6,6-tetramethyl-9-{4-[(2-methylphenyl)methoxy]phenyl}-2,3,4,5,6,7,8,9-octahydro-1H-xanthene-1,8-dione

IUPAC name

3366-tetramethyl-9-{4-[(2-methylphenyl)methoxy]phenyl}-23456789-octahydro-1H-xanthene-18-dione

SMILES

CC(C)(C1)CC(OC(CC(C)(C)C2)=C(C3c(cc4)ccc4OCc4c(C)cccc4)C2=O)=C3C1=O

InChI

InChI=1S/C31H34O4/c1-19-8-6-7-9-21(19)18-34-22-12-10-20(11-13-22)27-28-23(32)14-30(2,3)16-25(28)35-26-17-31(4,5)15-24(33)29(26)27/h6-13,27H,14-18H2,1-5H3

InChI Key

UEKIYVKPQNKSDI-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01873698

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

470.61

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

6.078

Distribution Coefficient, logD

6.078

Water Solubility, LogSw

-5.71

Polar Surface Area

40.625

Acid Dissociation Constant (pKa)

25.12

Base Dissociation Constant (pKb)

0.00

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

41.90

5547-0216 in Drug Discovery

Included in Screening Libraries

Therapeutical Diversity Annotated Library (7563 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 5547-0216 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of 5547-0216 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5547-0216
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5547-0216
  • 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 5547-0216 available by request