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CAS 116424-69-2 Fargesone A molecular structure lightbox
CAS RN: 116424-69-2

Fargesone A

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  • Product code: starshine_CAS116424-69-2
  • Purity/Analytical Methods: >99.0%
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116424-69-2 / (2S,3R,3aR,7S,7aS)-2-(1,3-benzodioxol-5-yl)-3a,4-dimethoxy-3-methyl-7-prop-2-enyl-2,3,7,7a-tetrahydro-1-benzofuran-6-one

Fargesone A | (2S,3R,3aR,7S,7aS)-2-(1,3-benzodioxol-5-yl)-3a,4-dimethoxy-3-methyl-7-prop-2-enyl-2,3,7,7a-tetrahydro-1-benzofuran-6-one | DTXSID20331969

Standard CAS: 116424-69-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
116424-69-2
Multi CAS
Yes
Molecular Formula
C21H24O6
Molecular Weight
372.400000
Exact Mass
372.157288
SMILES
C[C@@H]1[C@H](O[C@@H]2[C@]1(C(=CC(=O)[C@H]2CC=C)OC)OC)C3=CC4=C(C=C3)OCO4
InChI
InChI=1S/C21H24O6/c1-5-6-14-15(22)10-18(23-3)21(24-4)12(2)19(27-20(14)21)13-7-8-16-17(9-13)26-11-25-16/h5,7-10,12,14,19-20H,1,6,11H2,2-4H3/t12-,14-,19+,20+,21+/m1/s1
InChIKey
COELSLLVNMRXHB-KYIFXELVSA-N
Synonyms
Fargesone A (2S,3R,3aR,7S,7aS)-2-(1,3-benzodioxol-5-yl)-3a,4-dimethoxy-3-methyl-7-prop-2-enyl-2,3,7,7a-tetrahydro-1-benzofuran-6-one DTXSID20331969 (2S,3R,3aR,7S,7aS)-7-allyl-2-(1,3-benzodioxol-5-yl)-3a,4-dimethoxy-3-methyl-2,3,7,7a-tetrahydrobenzofuran-6-one RefChem:139941

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
6
Fraction Csp3
0.48
Rotatable bonds
5
H-bond acceptors
6
Molar refractivity
97.49
TPSA
63.22

LogP / Solubility

WLOGP
3.18
MLOGP
2.82
XLogP3
2.4
Consensus LogP
2.8
Log S (ESOL)
-3.99
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.91
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.32
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.73

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
5.5

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