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CAS 80040-79-5 TRI-O-BENZYL-D-GLUCAL molecular structure lightbox
CAS RN: 80040-79-5

TRI-O-BENZYL-D-GLUCAL

  • Product code: SSC-189047
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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: 5g
  • Available purity: ＞97%
  • 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 80040-79-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞97% 0 Out of Stock Shenzhen Inquiry

80040-79-5 / 3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran

Standard CAS: 80040-79-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
80040-79-5
Multi CAS
Yes
Molecular Formula
C27H28O4
Molecular Weight
416.500000
Exact Mass
416.198759
InChI
InChI=1S/C27H28O4/c1-4-10-22(11-5-1)18-28-21-26-27(31-20-24-14-8-3-9-15-24)25(16-17-29-26)30-19-23-12-6-2-7-13-23/h1-17,25-27H,18-21H2/t25-,26-,27-/m1/s1
InChIKey
MXYLLYBWXIUMIT-ZONZVBGPSA-N

Computed Properties

Structural Parameters

Heavy atom count
31
Aromatic heavy atom count
18
Fraction Csp3
0.26
Rotatable bonds
10
H-bond acceptors
4
Molar refractivity
120.15
TPSA
36.92

LogP / Solubility

WLOGP
5.29
MLOGP
4.68
XLogP3
4.5
Consensus LogP
4.82
Log S (ESOL)
-5.52
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.79
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.96
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.51

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4.5

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