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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 lightbox
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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Batchno.20260405 10mg / 25mg Out of stock 5-7 business days Inquiry
  • 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
38
Aromatic heavy atom count
12
Fraction Csp3
0.41
Rotatable bonds
8
H-bond acceptors
10
H-bond donors
1
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
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.63

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
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

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