CAS 1103738-30-2

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Also known as: 1103738-30-2, D-xylo-pentodialdo-5,2-furanose, 1-c-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4,5-o-(1-methylethylidene)-,(5s)-, (4-chloro-3-(4-ethoxybenzyl)phenyl)((3as,5r,6s,6as)-6-hydroxy-2,2-dimethyltetrahydrofuro[3,2-d][1,3]dioxol-5-yl)methanone, [4-chloro-3-(4-ethoxybenzyl)phenyl][(3as,5r,6s,6as)-6-hydroxy-2,2-dimethyltetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methanone, Mfcd25977360, Schembl1933523

Molecular Formula

C₂₃H₂₅ClO₆

Molecular Weight

432.9 g/mol

InChI Key

TUBVOYXRJBKZBN-MLNNCEHLSA-N

1 2D Structure

CAS 1103738-30-2

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(3aS,5R,6S,6aS)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]methanone

2.1.2 InChI

InChI=1S/C23H25ClO6/c1-4-27-16-8-5-13(6-9-16)11-15-12-14(7-10-17(15)24)18(25)20-19(26)21-22(28-20)30-23(2,3)29-21/h5-10,12,19-22,26H,4,11H2,1-3H3/t19-,20+,21+,22+/m1/s1

2.1.3 InChI Key

TUBVOYXRJBKZBN-MLNNCEHLSA-N

2.1.4 Canonical SMILES

CCOC1=CC=C(C=C1)CC2=C(C=CC(=C2)C(=O)C3C(C4C(O3)OC(O4)(C)C)O)Cl

2.1.5 Isomeric SMILES

CCOC1=CC=C(C=C1)CC2=C(C=CC(=C2)C(=O)[C@H]3[C@H]([C@H]4[C@@H](O3)OC(O4)(C)C)O)Cl

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1103738-30-2

2. D-xylo-pentodialdo-5,2-furanose, 1-c-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4,5-o-(1-methylethylidene)-,(5s)-

3. (4-chloro-3-(4-ethoxybenzyl)phenyl)((3as,5r,6s,6as)-6-hydroxy-2,2-dimethyltetrahydrofuro[3,2-d][1,3]dioxol-5-yl)methanone

4. [4-chloro-3-(4-ethoxybenzyl)phenyl][(3as,5r,6s,6as)-6-hydroxy-2,2-dimethyltetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methanone

5. Mfcd25977360

6. Schembl1933523

7. Dtxsid701107872

8. [(3as,5r,6s,6as)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]methanone

9. Amy16727

10. Bcp16620

11. Cs-m2124

12. Akos027253548

13. (4-chloro-3-(4-ethoxybenzyl)phenyl)((5r,6s)-6-hydroxy-2,2-dimethyltetrahydrofuro[2,3-d][1,3]dioxol-5-yl)methanone

14. Ds-10326

15. A920652

16. (3as,5r,6s,6as)-5-{4-chloro-3-[(4-ethoxyphenyl)methyl]benzoyl}-2,2-dimethyl-tetrahydro-2h-furo[2,3-d][1,3]dioxol-6-ol

17. (5s)-1-c-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4,5-o-(1-methylethylidene)-d-xylo-pentodialdo-5,2-furanose

2.3 Create Date

2012-08-19

3 Chemical and Physical Properties

Molecular Formula	C₂₃H₂₅ClO₆
Molecular Weight	432.9 g/mol
XLogP3	4.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	6
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	74.2
Heavy Atom Count	30
Formal Charge	0
Complexity	605
Isotope Atom Count	0
Defined Atom Stereocenter Count	4
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1