CAS 1079083-63-8 (2R,3R,4R,5S,6S)-2-(acetoxymethyl)-6-(4-chloro-3-(4- hydroxybenzyl)phenyl)tetrahydro-2H-pyran-3,4,5-triyl triacetate molecular structure

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CAS RN: 1079083-63-8

(2R,3R,4R,5S,6S)-2-(acetoxymethyl)-6-(4-chloro-3-(4- hydroxybenzyl)phenyl)tetrahydro-2H-pyran-3,4,5-triyl triacetate

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Product code: starshine_CAS1079083-63-8
Purity/Analytical Methods: >99.0%

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1079083-63-8 / [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-[(4-hydroxyphenyl)methyl]phenyl]oxan-2-yl]methyl acetate

((2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(4-chloro-3-((4-hydroxyphenyl)methyl)phenyl)oxan-2-yl)methyl acetate | [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-[(4-hydroxyphenyl)methyl]phenyl]oxan-2-yl]methyl acetate | RefChem:389811

Standard CAS: 1079083-63-8 Multi CAS: Yes

Basic Information Computed Properties Safety & Transport

Basic Information

CAS

1079083-63-8

Multi CAS

Yes

Molecular Formula

C27H29ClO10

Molecular Weight

549.000000

Exact Mass

548.144925

SMILES

CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)C2=CC(=C(C=C2)Cl)CC3=CC=C(C=C3)O)OC(=O)C)OC(=O)C)OC(=O)C

InChI

InChI=1S/C27H29ClO10/c1-14(29)34-13-23-25(35-15(2)30)27(37-17(4)32)26(36-16(3)31)24(38-23)19-7-10-22(28)20(12-19)11-18-5-8-21(33)9-6-18/h5-10,12,23-27,33H,11,13H2,1-4H3/t23-,24+,25-,26+,27+/m1/s1

InChIKey

IPPDHWALLUPDNH-MMKSVXGCSA-N

Synonyms

((2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(4-chloro-3-((4-hydroxyphenyl)methyl)phenyl)oxan-2-yl)methyl acetate [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-[(4-hydroxyphenyl)methyl]phenyl]oxan-2-yl]methyl acetate RefChem:389811 978-121-1 Empagliflozin Tetraacetate

Computed Properties

Structural Parameters

Heavy atom count

Aromatic heavy atom count

Fraction Csp3

0.41

Rotatable bonds

H-bond acceptors

H-bond donors

Molar refractivity

133.27

TPSA

134.66

LogP / Solubility

WLOGP

3.43

MLOGP

3.06

XLogP3

3.4

Consensus LogP

3.3

Log S (ESOL)

-5.11

Class (ESOL)

Slightly soluble

Log S (Ali)

-6.54

Class (Ali)

Insoluble

Log S (SILICOS-IT)

-7.04

Class (SILICOS-IT)

Insoluble

ADME

GI absorption

Low

BBB permeant

P-gp substrate

CYP1A2 inhibitor

CYP2C19 inhibitor

Yes

CYP2C9 inhibitor

CYP2D6 inhibitor

CYP3A4 inhibitor

Yes

Log Kp (skin permeation)

-3.63

Drug-likeness / Medicinal Chemistry

Lipinski

Yes

Ghose

Veber

Yes

Egan

Muegge

Yes

Bioavailability score

0.55

Brenk alerts

Leadlikeness

Synthetic Accessibility

6.5

Safety & Transport

Pictogram(s)

Environmental Hazard

Signal

Warning

GHS Hazard Statements

H400 (100%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard] H410 (100%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]

Precautionary Statement Codes

P273, P391, and P501