5547-0166 Screening compound: 4-(3,3,6,6-tetramethyl-1,8-dioxo-2,3,4,5,6,7,8,9-octahydro-1H-xanthen-9-yl)phenyl 4-methylbenzoate

5547-0166 Screening compound: 4-(3,3,6,6-tetramethyl-1,8-dioxo-2,3,4,5,6,7,8,9-octahydro-1H-xanthen-9-yl)phenyl 4-methylbenzoate
5547-0166 Screening compound: 4-(3,3,6,6-tetramethyl-1,8-dioxo-2,3,4,5,6,7,8,9-octahydro-1H-xanthen-9-yl)phenyl 4-methylbenzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 5547-0166
4-(3,3,6,6-tetramethyl-1,8-dioxo-2,3,4,5,6,7,8,9-octahydro-1H-xanthen-9-yl)phenyl 4-methylbenzoate

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

5547-0166

Molecular Formula

C31H32O5 (C31 H32 O5)

Compound Name

4-(3,3,6,6-tetramethyl-1,8-dioxo-2,3,4,5,6,7,8,9-octahydro-1H-xanthen-9-yl)phenyl 4-methylbenzoate

IUPAC name

4-(3366-tetramethyl-18-dioxo-23456789-octahydro-1H-xanthen-9-yl)phenyl 4-methylbenzoate

SMILES

CC(C)(C1)CC(OC(CC(C)(C)C2)=C(C3c(cc4)ccc4OC(c4ccc(C)cc4)=O)C2=O)=C3C1=O

InChI

InChI=1S/C31H32O5/c1-18-6-8-20(9-7-18)29(34)35-21-12-10-19(11-13-21)26-27-22(32)14-30(2,3)16-24(27)36-25-17-31(4,5)15-23(33)28(25)26/h6-13,26H,14-17H2,1-5H3

InChI Key

IPNVYYONDPPYGS-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD06067899

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

484.59

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

5.606

Distribution Coefficient, logD

5.606

Water Solubility, LogSw

-5.67

Polar Surface Area

53.775

Acid Dissociation Constant (pKa)

25.12

Base Dissociation Constant (pKb)

0.00

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

38.70

References: we are preparing a list of scientific research reports with 5547-0166 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5547-0166?
Check Price and Availability of 5547-0166, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of 5547-0166 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5547-0166
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5547-0166
  • 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 5547-0166 available by request