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CAS 1971879-01-2 1-OAcetyl-2-O-benzoyl-3-O-tert-butyldiphenylsilyl-L-threofuranose molecular structure lightbox
CAS RN: 1971879-01-2

1-OAcetyl-2-O-benzoyl-3-O-tert-butyldiphenylsilyl-L-threofuranose

  • Product code: SSC-092998
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1971879-01-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1971879-01-2 / [(3R,4S)-2-acetyloxy-4-[tert-butyl(diphenyl)silyl]oxyoxolan-3-yl] benzoate

Standard CAS: 1971879-01-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1971879-01-2
Multi CAS
No
Molecular Formula
C29H32O6Si
Molecular Weight
504.600000
Exact Mass
504.196815
SMILES
CC(=O)OC1[C@@H]([C@H](CO1)O[Si](C2=CC=CC=C2)(C3=CC=CC=C3)C(C)(C)C)OC(=O)C4=CC=CC=C4
InChI
InChI=1S/C29H32O6Si/c1-21(30)33-28-26(34-27(31)22-14-8-5-9-15-22)25(20-32-28)35-36(29(2,3)4,23-16-10-6-11-17-23)24-18-12-7-13-19-24/h5-19,25-26,28H,20H2,1-4H3/t25-,26+,28?/m0/s1
InChIKey
POPFJOBSNAZLJE-VEPNZUSMSA-N

Computed Properties

Structural Parameters

Heavy atom count
36
Aromatic heavy atom count
18
Fraction Csp3
0.31
Rotatable bonds
7
H-bond acceptors
6
Molar refractivity
139.65
TPSA
71.06

LogP / Solubility

WLOGP
4.08
MLOGP
3.62
XLogP3
4.08
Consensus LogP
3.93
Log S (ESOL)
-5.45
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.64
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.16
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.9

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6

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