8018-9246 Screening compound: 2,2-dimethyl-6-(3-nitrophenyl)-7a,8,9,10,11,11a-hexahydro-6H-[1,3]benzodioxolo[5,4-c]chromene

8018-9246 Screening compound: 2,2-dimethyl-6-(3-nitrophenyl)-7a,8,9,10,11,11a-hexahydro-6H-[1,3]benzodioxolo[5,4-c]chromene
8018-9246 Screening compound: 2,2-dimethyl-6-(3-nitrophenyl)-7a,8,9,10,11,11a-hexahydro-6H-[1,3]benzodioxolo[5,4-c]chromene alternative view

Chemical Structure Depiction of ChemDiv screening compound 8018-9246
2,2-dimethyl-6-(3-nitrophenyl)-7a,8,9,10,11,11a-hexahydro-6H-[1,3]benzodioxolo[5,4-c]chromene

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

8018-9246

Molecular Formula

C22H23NO5 (C22 H23 NO5)

Compound Name

2,2-dimethyl-6-(3-nitrophenyl)-7a,8,9,10,11,11a-hexahydro-6H-[1,3]benzodioxolo[5,4-c]chromene

IUPAC name

1515-dimethyl-9-(3-nitrophenyl)-81416-trioxatetracyclo[8.7.0.0^{27}.0^{1317}]heptadeca-1(10)1113(17)-triene

SMILES

CC1(C)Oc(c(C(CCCC2)C2OC2c3cccc([N+]([O-])=O)c3)c2cc2)c2O1

InChI

InChI=1S/C22H23NO5/c1-22(2)27-18-11-10-16-19(21(18)28-22)15-8-3-4-9-17(15)26-20(16)13-6-5-7-14(12-13)23(24)25/h5-7,10-12,15,17,20H,3-4,8-9H2,1-2H3

InChI Key

TVXJXQLIRDPFDY-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD09063060

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

381.43

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

2.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

5.590

Distribution Coefficient, logD

5.590

Water Solubility, LogSw

-5.50

Polar Surface Area

54.763

Acid Dissociation Constant (pKa)

21.47

Base Dissociation Constant (pKb)

0.00

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

45.50

8018-9246 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 8018-9246 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8018-9246?
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What is the minimum amount of 8018-9246 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8018-9246
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8018-9246
  • 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 8018-9246 available by request