N005-0005 Screening compound: 9-(acetyloxy)-8,8-dimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-10-yl 2,3-dimethyloxirane-2-carboxylate

N005-0005 Screening compound: 9-(acetyloxy)-8,8-dimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-10-yl 2,3-dimethyloxirane-2-carboxylate
N005-0005 Screening compound: 9-(acetyloxy)-8,8-dimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-10-yl 2,3-dimethyloxirane-2-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound N005-0005
9-(acetyloxy)-8,8-dimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-10-yl 2,3-dimethyloxirane-2-carboxylate

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

N005-0005

Molecular Formula

C21H22O8 (C21 H22 O8)

Compound Name

9-(acetyloxy)-8,8-dimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-10-yl 2,3-dimethyloxirane-2-carboxylate

IUPAC name

9-(acetyloxy)-88-dimethyl-2-oxo-2H8H9H10H-pyrano[23-h]chromen-10-yl 23-dimethyloxirane-2-carboxylate

SMILES

CC1OC1(C)C(OC1c(c(O2)c(cc3)C=CC2=O)c3OC(C)(C)C1OC(C)=O)=O

InChI

InChI=1S/C21H22O8/c1-10-21(5,28-10)19(24)27-17-15-13(29-20(3,4)18(17)25-11(2)22)8-6-12-7-9-14(23)26-16(12)15/h6-10,17-18H,1-5H3

InChI Key

LNVSQOCOMICZRK-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00603076

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

402.4

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.699

Distribution Coefficient, logD

2.699

Water Solubility, LogSw

-2.89

Polar Surface Area

75.277

Acid Dissociation Constant (pKa)

23.11

Base Dissociation Constant (pKb)

0.00

Number of Chiral Centers

4.00

Percent sp3 carbon bonding

47.60

N005-0005 in Drug Discovery

Included in Screening Libraries

Covalent Inhibitors Library (7986 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

Natural Compounds Library (353 compounds)

Included in 1.7M Stock Database

Structure:
  • Cyclic compounds
  • 3D
  • Fragments

References: we are preparing a list of scientific research reports with N005-0005 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound N005-0005?
Check Price and Availability of N005-0005, 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 N005-0005 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for N005-0005
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for N005-0005
  • 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 N005-0005 available by request