3690-0704 Screening compound: 2-(1-ethynyl)-2,5,5-trimethyl-3,4,4a,10b-tetrahydro-2H,5H-pyrano[3,2-c]chromene

3690-0704 Screening compound: 2-(1-ethynyl)-2,5,5-trimethyl-3,4,4a,10b-tetrahydro-2H,5H-pyrano[3,2-c]chromene
3690-0704 Screening compound: 2-(1-ethynyl)-2,5,5-trimethyl-3,4,4a,10b-tetrahydro-2H,5H-pyrano[3,2-c]chromene alternative view

Chemical Structure Depiction of ChemDiv screening compound 3690-0704
2-(1-ethynyl)-2,5,5-trimethyl-3,4,4a,10b-tetrahydro-2H,5H-pyrano[3,2-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

3690-0704

Molecular Formula

C17H20O2 (C17 H20 O2)

Compound Name

2-(1-ethynyl)-2,5,5-trimethyl-3,4,4a,10b-tetrahydro-2H,5H-pyrano[3,2-c]chromene

IUPAC name

4-ethynyl-488-trimethyl-39-dioxatricyclo[8.4.0.0^{27}]tetradeca-1(14)1012-triene

SMILES

CC(C)(C(CC1)C2OC1(C)C#C)Oc1c2cccc1

InChI

InChI=1S/C17H20O2/c1-5-17(4)11-10-13-15(19-17)12-8-6-7-9-14(12)18-16(13,2)3/h1,6-9,13,15H,10-11H2,2-4H3

InChI Key

XJYIHLZPVJZAOI-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00555227

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

256.34

Hydrogen Bond Acceptors Count

2.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

1.00

Number of Nitrogen and Oxygen Atoms

2

Partition Coefficient, logP

3.883

Distribution Coefficient, logD

3.883

Water Solubility, LogSw

-4.35

Polar Surface Area

14.638

Acid Dissociation Constant (pKa)

22.73

Base Dissociation Constant (pKb)

0.00

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

52.90

3690-0704 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Akt-Targeted Library (14764 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with 3690-0704 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3690-0704?
Check Price and Availability of 3690-0704, 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 3690-0704 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3690-0704
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3690-0704
  • 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 3690-0704 available by request