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CAS 1084896-40-1 Benzyl 4-Cyano-4-deoxy-2,3-O-[(1S,2S)-1,2-dimethoxy-1,2-dimethyl-1,2-ethanediyl]-β-D-arabinopyranoside molecular structure lightbox
CAS RN: 1084896-40-1

Benzyl 4-Cyano-4-deoxy-2,3-O-[(1S,2S)-1,2-dimethoxy-1,2-dimethyl-1,2-ethanediyl]-β-D-arabinopyranoside

  • Product code: SSC-009784
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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 1084896-40-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1084896-40-1 / (2S,3S,4aS,5S,8R,8aR)-2,3-dimethoxy-2,3-dimethyl-5-phenylmethoxy-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxine-8-carbonitrile

(2S,3S,4aS,5S,8R,8aR)-2,3-dimethoxy-2,3-dimethyl-5-phenylmethoxy-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxine-8-carbonitrile | Benzyl 4-Cyano-4-deoxy-2,3-O-[(1S,2S)-1,2-dimethoxy-1,2-dimethyl-1,2-ethanediyl]-b-D-arabinopyranoside | (2S,3S,4AS,5S,8R,8aR)-5-(benzyloxy)-2,3-dimethoxy-2,3-dimethylhexahydro-5H-pyrano[3,4-b][1,4]dioxine-8-carbonitrile

Standard CAS: 1084896-40-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1084896-40-1
Multi CAS
Yes
Molecular Formula
C19H25NO6
Molecular Weight
363.400000
Exact Mass
363.168188
SMILES
C[C@]1([C@@](O[C@H]2[C@H](O1)[C@@H](CO[C@H]2OCC3=CC=CC=C3)C#N)(C)OC)OC
InChI
InChI=1S/C19H25NO6/c1-18(21-3)19(2,22-4)26-16-15(25-18)14(10-20)12-24-17(16)23-11-13-8-6-5-7-9-13/h5-9,14-17H,11-12H2,1-4H3/t14-,15-,16+,17-,18+,19+/m1/s1
InChIKey
HMDRBGPOARVKLO-QKDSSNGWSA-N
Synonyms
(2S,3S,4aS,5S,8R,8aR)-2,3-dimethoxy-2,3-dimethyl-5-phenylmethoxy-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxine-8-carbonitrile Benzyl 4-Cyano-4-deoxy-2,3-O-[(1S,2S)-1,2-dimethoxy-1,2-dimethyl-1,2-ethanediyl]-b-D-arabinopyranoside (2S,3S,4AS,5S,8R,8aR)-5-(benzyloxy)-2,3-dimethoxy-2,3-dimethylhexahydro-5H-pyrano[3,4-b][1,4]dioxine-8-carbonitrile BENZYL 4-CYANO-4-DEOXY-2,3-O-[(1S,2S)-1,2-DIMETHOXY-1,2-DIMETHYL-1,2-ETHANEDIYL]-BETA-D-ARABINOPYRANOSIDE Phenylmethyl 4-Cyano-4-deoxy-2,3-O-[(1S,2S)-1,2-dimethoxy-1,2-dimethyl-1,2-ethanediyl]-beta-D-arabinopyranoside;

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
6
Fraction Csp3
0.63
Rotatable bonds
5
H-bond acceptors
7
Molar refractivity
90.65
TPSA
79.17

LogP / Solubility

WLOGP
2.21
MLOGP
1.96
XLogP3
1.1
Consensus LogP
1.76
Log S (ESOL)
-3.33
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.13
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.46
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.37

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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