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CAS 42922-74-7 sucrose octanoate molecular structure lightbox
CAS RN: 42922-74-7

sucrose octanoate

  • Product code: SSC-151222
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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 42922-74-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

42922-74-7 / [(2S,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] octanoate

Standard CAS: 42922-74-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
42922-74-7
Multi CAS
Yes
Molecular Formula
C20H36O12
Molecular Weight
468.500000
Exact Mass
468.220677
InChI
InChI=1S/C20H36O12/c1-2-3-4-5-6-7-13(24)32-20(18(29)16(27)14(25)11(8-21)31-20)19(10-23)17(28)15(26)12(9-22)30-19/h11-12,14-18,21-23,25-29H,2-10H2,1H3/t11-,12-,14-,15-,16+,17+,18-,19+,20+/m1/s1
InChIKey
CTSXEBOMCAJECV-GJPZWOLYSA-N

Computed Properties

Structural Parameters

Heavy atom count
32
Fraction Csp3
0.95
Rotatable bonds
11
H-bond acceptors
12
H-bond donors
8
Molar refractivity
105.97
TPSA
206.6

LogP / Solubility

WLOGP
-3.1
MLOGP
-2.69
XLogP3
-1.1
Consensus LogP
-2.3
Log S (ESOL)
-0.07
Class (ESOL)
Very soluble
Log S (Ali)
-1.17
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.46
Class (SILICOS-IT)
Soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-7.78

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
7

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