CAS 51415-08-8 (3S)-8α-Vinyl-3a,5aβ,7,8,9,10,10aα,10cβ-octahydro-3α-hydroxy-3aβ,8-dimethyl-4H-3,10bβ-ethano-1H,3H-benzo[h]furo[4,3,2-de]-2-benzopyran-4-one molecular structure

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CAS RN: 51415-08-8

(3S)-8α-Vinyl-3a,5aβ,7,8,9,10,10aα,10cβ-octahydro-3α-hydroxy-3aβ,8-dimethyl-4H-3,10bβ-ethano-1H,3H-benzo[h]furo[4,3,2-de]-2-benzopyran-4-one

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Batch No.	Package	Availability	Lead Time	Inquiry
Batchno.20260222	5mg	Out of stock	8-10 business days	Inquiry

Product code: starshine_CAS51415-08-8
Purity/Analytical Methods: >99.0%

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51415-08-8 / (1S,2R,5R,12R,18R)-5-ethenyl-13-hydroxy-5,12-dimethyl-10,14-dioxapentacyclo[11.2.2.11,9.02,7.012,18]octadec-7-en-11-one

Standard CAS: 51415-08-8 Multi CAS: Yes

Basic Information Computed Properties

Basic Information

CAS

51415-08-8

Multi CAS

Yes

Molecular Formula

C20H26O4

Molecular Weight

330.400000

Exact Mass

330.183109

InChI

InChI=1S/C20H26O4/c1-4-17(2)6-5-13-12(10-17)9-14-15-18(3,16(21)24-14)20(22)8-7-19(13,15)11-23-20/h4,9,13-15,22H,1,5-8,10-11H2,2-3H3/t13-,14?,15+,17-,18+,19+,20?/m1/s1

InChIKey

SONPFFIKLYCKOY-WXVXRDCTSA-N

Computed Properties

Structural Parameters

Heavy atom count

Fraction Csp3

0.75

Rotatable bonds

H-bond acceptors

H-bond donors

Molar refractivity

87.77

TPSA

55.76

LogP / Solubility

WLOGP

2.97

MLOGP

2.63

XLogP3

2.6

Consensus LogP

2.73

Log S (ESOL)

-3.69

Class (ESOL)

Poorly soluble

Log S (Ali)

-4.41

Class (Ali)

Slightly soluble

Log S (SILICOS-IT)

-4.39

Class (SILICOS-IT)

Slightly soluble

ADME

GI absorption

High

BBB permeant

Yes

P-gp substrate

CYP1A2 inhibitor

CYP2C19 inhibitor

CYP2C9 inhibitor

Yes

CYP2D6 inhibitor

CYP3A4 inhibitor

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

Leadlikeness

Yes

Synthetic Accessibility

(3S)-8α-Vinyl-3a,5aβ,7,8,9,10,10aα,10cβ-octahydro-3α-hydroxy-3aβ,8-dimethyl-4H-3,10bβ-ethano-1H,3H-benzo[h]furo[4,3,2-de]-2-benzopyran-4-one

Product Availability

51415-08-8 / (1S,2R,5R,12R,18R)-5-ethenyl-13-hydroxy-5,12-dimethyl-10,14-dioxapentacyclo[11.2.2.11,9.02,7.012,18]octadec-7-en-11-one

Basic Information

Computed Properties

Structural Parameters

LogP / Solubility

ADME

Drug-likeness / Medicinal Chemistry

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