CAS 84272-84-4 2-Butenoic acid, 2-methyl-, (3S)-3,4-dihydro-5-hydroxy-2,2,8-trimethyl-6-oxo-2H,6H-benzo[1,2-b:5,4-b’]dipyran-3-yl ester, (2Z)- molecular structure

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CAS RN: 84272-84-4

2-Butenoic acid, 2-methyl-, (3S)-3,4-dihydro-5-hydroxy-2,2,8-trimethyl-6-oxo-2H,6H-benzo[1,2-b:5,4-b’]dipyran-3-yl ester, (2Z)-

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Product code: starshine_CAS84272-84-4
Purity/Analytical Methods: >99.0%

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84272-84-4 / [(3S)-5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (Z)-2-methylbut-2-enoate

Standard CAS: 84272-84-4 Multi CAS: Yes

Basic Information Computed Properties

Basic Information

CAS

84272-84-4

Multi CAS

Yes

Molecular Formula

C20H22O6

Molecular Weight

358.400000

Exact Mass

358.141638

InChI

InChI=1S/C20H22O6/c1-6-10(2)19(23)25-16-8-12-14(26-20(16,4)5)9-15-17(18(12)22)13(21)7-11(3)24-15/h6-7,9,16,22H,8H2,1-5H3/b10-6-/t16-/m0/s1

InChIKey

GLVOOJKVWKZSGR-DIEDAUMRSA-N

Computed Properties

Structural Parameters

Heavy atom count

Aromatic heavy atom count

Fraction Csp3

0.4

Rotatable bonds

H-bond acceptors

H-bond donors

Molar refractivity

96.61

TPSA

85.97

LogP / Solubility

WLOGP

3.4

MLOGP

3.01

XLogP3

3.9

Consensus LogP

3.44

Log S (ESOL)

-4.36

Class (ESOL)

Slightly soluble

Log S (Ali)

-4.95

Class (Ali)

Slightly soluble

Log S (SILICOS-IT)

-5.05

Class (SILICOS-IT)

Slightly soluble

ADME

GI absorption

High

BBB permeant

P-gp substrate

CYP1A2 inhibitor

Yes

CYP2C19 inhibitor

Yes

CYP2C9 inhibitor

CYP2D6 inhibitor

CYP3A4 inhibitor

Yes

Log Kp (skin permeation)

-2.49

Drug-likeness / Medicinal Chemistry

Lipinski

Yes

Ghose

Yes

Veber

Yes

Egan

Yes

Muegge

Yes

Bioavailability score

0.55

Brenk alerts

Leadlikeness

Synthetic Accessibility

2-Butenoic acid, 2-methyl-, (3S)-3,4-dihydro-5-hydroxy-2,2,8-trimethyl-6-oxo-2H,6H-benzo[1,2-b:5,4-b’]dipyran-3-yl ester, (2Z)-

Product Availability

84272-84-4 / [(3S)-5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (Z)-2-methylbut-2-enoate

Basic Information

Computed Properties

Structural Parameters

LogP / Solubility

ADME

Drug-likeness / Medicinal Chemistry

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