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CAS 2229856-26-0 (1S,4S,5R)-3,3-Dibenzyl-6,8-dioxabicyclo[3.2.1]octan-4-ol molecular structure lightbox
CAS RN: 2229856-26-0

(1S,4S,5R)-3,3-Dibenzyl-6,8-dioxabicyclo[3.2.1]octan-4-ol

  • Product code: SSC-108541
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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 2229856-26-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

2229856-26-0 / (1S,4S,5R)-3,3-dibenzyl-6,8-dioxabicyclo[3.2.1]octan-4-ol

Standard CAS: 2229856-26-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2229856-26-0
Multi CAS
No
Molecular Formula
C20H22O3
Molecular Weight
310.400000
Exact Mass
310.156895
SMILES
C1[C@H]2CO[C@H](O2)[C@H](C1(CC3=CC=CC=C3)CC4=CC=CC=C4)O
InChI
InChI=1S/C20H22O3/c21-18-19-22-14-17(23-19)13-20(18,11-15-7-3-1-4-8-15)12-16-9-5-2-6-10-16/h1-10,17-19,21H,11-14H2/t17-,18+,19+/m0/s1
InChIKey
DAZPWGSJWVDVDF-IPMKNSEASA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
12
Fraction Csp3
0.4
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
87.96
TPSA
38.69

LogP / Solubility

WLOGP
2.96
MLOGP
2.62
XLogP3
3.5
Consensus LogP
3.03
Log S (ESOL)
-3.75
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.25
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.62
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.51

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
6.5

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