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CAS 477-33-8 3-Methyl-2-butenoic acid (9R,10R)-10-acetoxy-9,10-dihydro-8,8-dimethyl-2-oxo-2H,8H-benzo[1,2-b:3,4-b’]dipyran-9-yl ester molecular structure lightbox
CAS RN: 477-33-8

3-Methyl-2-butenoic acid (9R,10R)-10-acetoxy-9,10-dihydro-8,8-dimethyl-2-oxo-2H,8H-benzo[1,2-b:3,4-b’]dipyran-9-yl ester

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  • Product code: starshine_CAS477-33-8
  • Purity/Analytical Methods: >99.0%
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477-33-8 / (10-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl) 3-methylbut-2-enoate

Standard CAS: 477-33-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
477-33-8
Multi CAS
Yes
Molecular Formula
C21H22O7
Molecular Weight
386.400000
Exact Mass
386.136553
InChI
InChI=1S/C21H22O7/c1-11(2)10-16(24)27-20-19(25-12(3)22)17-14(28-21(20,4)5)8-6-13-7-9-15(23)26-18(13)17/h6-10,19-20H,1-5H3
InChIKey
FNVCLGWRMXTDSM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
28
Aromatic heavy atom count
10
Fraction Csp3
0.38
Rotatable bonds
3
H-bond acceptors
7
Molar refractivity
101.01
TPSA
92.04

LogP / Solubility

WLOGP
3.45
MLOGP
3.06
XLogP3
3.4
Consensus LogP
3.3
Log S (ESOL)
-4.47
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.22
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.39
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.63

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5

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