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CAS 13323-48-3 (E)-2-Methyl-2-butenoic acid [(1aR,3S,4Z,5aR,8aR,9R,10aR)-1a,2,3,5a,7,8,8a,9,10,10a-decahydro-3-hydroxy-4,10a-dimethyl-8-methylene-7-oxooxireno[5,6]cyclodeca[1,2-b]furan-9-yl] ester molecular structure lightbox
CAS RN: 13323-48-3

(E)-2-Methyl-2-butenoic acid [(1aR,3S,4Z,5aR,8aR,9R,10aR)-1a,2,3,5a,7,8,8a,9,10,10a-decahydro-3-hydroxy-4,10a-dimethyl-8-methylene-7-oxooxireno[5,6]cyclodeca[1,2-b]furan-9-yl] ester

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  • Product code: starshine_CAS13323-48-3
  • Purity/Analytical Methods: >99.0%
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13323-48-3 / [(1R,2R,4R,6R,8S,9E,11R)-8-hydroxy-4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-2-yl] (E)-2-methylbut-2-enoate

Standard CAS: 13323-48-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
13323-48-3
Multi CAS
No
Molecular Formula
C20H26O6
Molecular Weight
362.400000
Exact Mass
362.172939
SMILES
C/C=C(\C)/C(=O)O[C@@H]1C[C@@]2([C@H](O2)C[C@@H](/C(=C/[C@@H]3[C@@H]1C(=C)C(=O)O3)/C)O)C
InChI
InChI=1S/C20H26O6/c1-6-10(2)18(22)25-15-9-20(5)16(26-20)8-13(21)11(3)7-14-17(15)12(4)19(23)24-14/h6-7,13-17,21H,4,8-9H2,1-3,5H3/b10-6+,11-7+/t13-,14+,15+,16+,17-,20+/m0/s1
InChIKey
DZTWAOVNNLDWNH-XYXZLXRDSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Fraction Csp3
0.6
Rotatable bonds
2
H-bond acceptors
6
H-bond donors
1
Molar refractivity
94.1
TPSA
85.36

LogP / Solubility

WLOGP
2.22
MLOGP
1.97
XLogP3
1.9
Consensus LogP
2.03
Log S (ESOL)
-3.35
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.14
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.1
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.35

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
7

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