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CAS 55444-68-3

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Also known as: 55444-68-3, (3ar,4r,5r,6as)-4-((s,e)-3-hydroxy-5-phenylpent-1-en-1-yl)-2-oxohexahydro-2h-cyclopenta[b]furan-5-yl benzoate, Schembl3823092, Dtxsid50720468, (3ar,4r,5r,6as)-4-[(3s)-3-hydroxy-5-phenylpent-1-en-1-yl]-2-oxohexahydro-2h-cyclopenta[b]furan-5-yl benzoate

Molecular Formula

C₂₅H₂₆O₅

Molecular Weight

406.5 g/mol

InChI Key

GWKXXTFDNXEANF-BUPNWXMQSA-N

1 2D Structure

CAS 55444-68-3

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(3aR,4R,5R,6aS)-4-[(3S)-3-hydroxy-5-phenylpent-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate

2.1.2 InChI

InChI=1S/C25H26O5/c26-19(12-11-17-7-3-1-4-8-17)13-14-20-21-15-24(27)29-23(21)16-22(20)30-25(28)18-9-5-2-6-10-18/h1-10,13-14,19-23,26H,11-12,15-16H2/t19-,20+,21+,22+,23-/m0/s1

2.1.3 InChI Key

GWKXXTFDNXEANF-BUPNWXMQSA-N

2.1.4 Canonical SMILES

C1C2C(CC(=O)O2)C(C1OC(=O)C3=CC=CC=C3)C=CC(CCC4=CC=CC=C4)O

2.1.5 Isomeric SMILES

C1[C@H]2[C@H](CC(=O)O2)[C@H]([C@@H]1OC(=O)C3=CC=CC=C3)C=C[C@H](CCC4=CC=CC=C4)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 55444-68-3

2. (3ar,4r,5r,6as)-4-((s,e)-3-hydroxy-5-phenylpent-1-en-1-yl)-2-oxohexahydro-2h-cyclopenta[b]furan-5-yl Benzoate

3. Schembl3823092

4. Dtxsid50720468

5. (3ar,4r,5r,6as)-4-[(3s)-3-hydroxy-5-phenylpent-1-en-1-yl]-2-oxohexahydro-2h-cyclopenta[b]furan-5-yl Benzoate

2.3 Create Date

2012-06-14

3 Chemical and Physical Properties

Molecular Formula	C₂₅H₂₆O₅
Molecular Weight	406.5 g/mol
XLogP3	4.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	8
Exact Mass	406.17802393 g/mol
Monoisotopic Mass	406.17802393 g/mol
Topological Polar Surface Area	72.8 Å²
Heavy Atom Count	30
Formal Charge	0
Complexity	617
Isotope Atom Count	0
Defined Atom Stereocenter Count	5
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	1
Covalently Bonded Unit Count	1