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CAS 20689-02-5 BENZYL 2,3:5,6-DI-O-ISOPROPYLIDENE-ALPHA-D-MANNOFURANOSIDE molecular structure lightbox
CAS RN: 20689-02-5

BENZYL 2,3:5,6-DI-O-ISOPROPYLIDENE-ALPHA-D-MANNOFURANOSIDE

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251007 500mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS20689-02-5
  • Purity/Analytical Methods: >99.0%
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20689-02-5 / (3aS,4S,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole

Standard CAS: 20689-02-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
20689-02-5
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]3[C@@H]([C@H](O2)OCC4=CC=CC=C4)OC(O3)(C)C)C
InChI
InChI=1S/C19H26O6/c1-18(2)21-11-13(23-18)14-15-16(25-19(3,4)24-15)17(22-14)20-10-12-8-6-5-7-9-12/h5-9,13-17H,10-11H2,1-4H3/t13-,14-,15+,16+,17+/m1/s1
InChIKey
FDOXFJBHCHWEOL-NRKLIOEPSA-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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