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Also known as: 461432-24-6, Methyl 1-c-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-d-glucopyranoside, Schembl1551581, Dtxsid601148940, Cs-13058, Cs-0009474
Molecular Formula
C22H27ClO7
Molecular Weight
438.9  g/mol
InChI Key
GKTWLVVOULBRDU-VEIQOZLZSA-N

CAS 461432-24-6
1 2D Structure

CAS 461432-24-6

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
(3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol
2.1.2 InChI
InChI=1S/C22H27ClO7/c1-3-29-16-7-4-13(5-8-16)10-14-11-15(6-9-17(14)23)22(28-2)21(27)20(26)19(25)18(12-24)30-22/h4-9,11,18-21,24-27H,3,10,12H2,1-2H3/t18-,19-,20+,21-,22?/m1/s1
2.1.3 InChI Key
GKTWLVVOULBRDU-VEIQOZLZSA-N
2.1.4 Canonical SMILES
CCOC1=CC=C(C=C1)CC2=C(C=CC(=C2)C3(C(C(C(C(O3)CO)O)O)O)OC)Cl
2.1.5 Isomeric SMILES
CCOC1=CC=C(C=C1)CC2=C(C=CC(=C2)C3([C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OC)Cl
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 461432-24-6

2. Methyl 1-c-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-d-glucopyranoside

3. Schembl1551581

4. Dtxsid601148940

5. Cs-13058

6. Cs-0009474

7. D-glucopyranoside,methyl 1-c-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-

8. Methyl 1-c-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]d-glucopyranoside

9. (3r,4s,5s,6r)-2-(3-(4-ethoxybenzyl)-4-chlorophenyl)-6-(hydroxymethyl)-2-methoxy-tetrahydro-2h-pyran-3,4,5-triol

10. (3r,4s,5s,6r)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol

2.3 Create Date
2006-10-25
3 Chemical and Physical Properties
Molecular Weight 438.9 g/mol
Molecular Formula C22H27ClO7
XLogP32.1
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count7
Rotatable Bond Count7
Exact Mass438.1445309 g/mol
Monoisotopic Mass438.1445309 g/mol
Topological Polar Surface Area109 Ų
Heavy Atom Count30
Formal Charge0
Complexity530
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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