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CAS 68045-07-8 1,3,5-Tri-O-benzoyl-2-O-methyl-D-ribose molecular structure lightbox
CAS RN: 68045-07-8

1,3,5-Tri-O-benzoyl-2-O-methyl-D-ribose

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260321 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS68045-07-8
  • Purity/Analytical Methods: >99.0%
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68045-07-8 / [(2R,3R,4R,5R)-3,5-dibenzoyloxy-4-methoxyoxolan-2-yl]methyl benzoate

Standard CAS: 68045-07-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
68045-07-8
Multi CAS
Yes
Molecular Formula
C27H24O8
Molecular Weight
476.500000
Exact Mass
476.147118
InChI
InChI=1S/C27H24O8/c1-31-23-22(34-25(29)19-13-7-3-8-14-19)21(17-32-24(28)18-11-5-2-6-12-18)33-27(23)35-26(30)20-15-9-4-10-16-20/h2-16,21-23,27H,17H2,1H3/t21-,22-,23-,27?/m1/s1
InChIKey
BTKQRBSDABCRCX-IANNTBFTSA-N

Computed Properties

Structural Parameters

Heavy atom count
35
Aromatic heavy atom count
18
Fraction Csp3
0.22
Rotatable bonds
8
H-bond acceptors
8
Molar refractivity
123.69
TPSA
97.36

LogP / Solubility

WLOGP
3.67
MLOGP
3.26
XLogP3
4.7
Consensus LogP
3.88
Log S (ESOL)
-4.96
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.11
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.76
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.02

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

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