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CAS 193410-84-3 (4R,5S,6S)-4-(Benzoyloxy)-6-[(benzoyloxy)methyl]-5,6-dihydroxy-,2-cyclohexen-1-one molecular structure lightbox
CAS RN: 193410-84-3

(4R,5S,6S)-4-(Benzoyloxy)-6-[(benzoyloxy)methyl]-5,6-dihydroxy-,2-cyclohexen-1-one

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  • Product code: starshine_CAS193410-84-3
  • Purity/Analytical Methods: >99.0%
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193410-84-3 / [(1S,5R,6S)-5-benzoyloxy-1,6-dihydroxy-2-oxocyclohex-3-en-1-yl]methyl benzoate

Standard CAS: 193410-84-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
193410-84-3
Multi CAS
No
Molecular Formula
C21H18O7
Molecular Weight
382.400000
Exact Mass
382.105253
SMILES
C1=CC=C(C=C1)C(=O)OC[C@@]2([C@H]([C@@H](C=CC2=O)OC(=O)C3=CC=CC=C3)O)O
InChI
InChI=1S/C21H18O7/c22-17-12-11-16(28-20(25)15-9-5-2-6-10-15)18(23)21(17,26)13-27-19(24)14-7-3-1-4-8-14/h1-12,16,18,23,26H,13H2/t16-,18+,21-/m1/s1
InChIKey
UUNZIGRBVXAOSR-PLMTUMEDSA-N

Computed Properties

Structural Parameters

Heavy atom count
28
Aromatic heavy atom count
12
Fraction Csp3
0.19
Rotatable bonds
5
H-bond acceptors
7
H-bond donors
2
Molar refractivity
97.47
TPSA
110.13

LogP / Solubility

WLOGP
1.3
MLOGP
1.17
XLogP3
1.9
Consensus LogP
1.46
Log S (ESOL)
-3.02
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.63
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.82
Class (SILICOS-IT)
Poorly 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)
-4.13

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4

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