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CAS 22331-21-1 3-O-Benzyl-1,2:5,6-bis-O-isopropylidene-alpha-D-galactofuranose molecular structure lightbox
CAS RN: 22331-21-1

3-O-Benzyl-1,2:5,6-bis-O-isopropylidene-alpha-D-galactofuranose

  • Product code: SSC-108917
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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 22331-21-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

22331-21-1 / (3aR,5R,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole

Standard CAS: 22331-21-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
22331-21-1
Multi CAS
No
Molecular Formula
C19H26O6
Molecular Weight
350.400000
Exact Mass
350.172939
SMILES
CC1(OC[C@@H](O1)[C@@H]2[C@H]([C@@H]3[C@H](O2)OC(O3)(C)C)OCC4=CC=CC=C4)C
InChI
InChI=1S/C19H26O6/c1-18(2)21-11-13(23-18)14-15(20-10-12-8-6-5-7-9-12)16-17(22-14)25-19(3,4)24-16/h5-9,13-17H,10-11H2,1-4H3/t13-,14-,15-,16-,17-/m1/s1
InChIKey
ZHFVGOMEUGAIJX-WRQOLXDDSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
6
Fraction Csp3
0.68
Rotatable bonds
4
H-bond acceptors
6
Molar refractivity
88.62
TPSA
55.38

LogP / Solubility

WLOGP
2.6
MLOGP
2.31
XLogP3
2
Consensus LogP
2.3
Log S (ESOL)
-3.56
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.31
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.58
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.01

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5.5

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