![CAS 109062-00-2 (2R)-3-[(2R,4S)-2α-Hydroxy-4β-(β-D-glucopyranosyloxy)-6,6-dimethylcyclohexane-1-ylidene]propenal molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/109062-00-2.gif)
CAS RN: 109062-00-2
(2R)-3-[(2R,4S)-2α-Hydroxy-4β-(β-D-glucopyranosyloxy)-6,6-dimethylcyclohexane-1-ylidene]propenal
Product Availability
Choose a grade to view its available package options.
2 package records0 with current stock2 grade groups
- Product code: starshine_CAS109062-00-2
- Purity/Analytical Methods: >99.0%
109062-00-2 / 4-[(2R,4S)-2-hydroxy-2,6,6-trimethyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexylidene]but-3-en-2-one
JEA06200
Basic Information
CAS
109062-00-2
Multi CAS
Yes
Molecular Formula
C19H30O8
Molecular Weight
386.400000
Exact Mass
386.194068
SMILES
CC(=O)C=C=C1[C@](C[C@H](CC1(C)C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)(C)O
InChI
InChI=1S/C19H30O8/c1-10(21)5-6-13-18(2,3)7-11(8-19(13,4)25)26-17-16(24)15(23)14(22)12(9-20)27-17/h5,11-12,14-17,20,22-25H,7-9H2,1-4H3/t6?,11-,12+,14+,15-,16+,17+,19+/m0/s1
InChIKey
OSUSRWMGHUUXBY-YARXSPMZSA-N
Synonyms
JEA06200
Computed Properties
Structural Parameters
Heavy atom count
27
Fraction Csp3
0.79
Rotatable bonds
4
H-bond acceptors
8
H-bond donors
5
Molar refractivity
94.56
TPSA
136.68
LogP / Solubility
WLOGP
-0.59
MLOGP
-0.49
XLogP3
-1.6
Consensus LogP
-0.89
Log S (ESOL)
-1.6
Class (ESOL)
Soluble
Log S (Ali)
-2.31
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.16
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
Low
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)
-5.49
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6
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