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CAS 856240-62-5

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Chemistry

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Also known as: 856240-62-5, (3ar,4r,5r,6as)-4-((s,e)-3-hydroxy-5-phenylpent-1-enyl)hexahydro-2h-cyclopenta[b]furan-2,5-diol (bim, Schembl12076251, Amy30088, (3ar,4r,5r,6as)-4-((s,e)-3-hydroxy-5-phenylpent-1-enyl)hexahydro-2h-cyclopenta[b]furan-2,5-diol, (3ar,4r,5r,6as)-4-((s,e)-3-hydroxy-5-phenylpent-1-enyl)hexa hydro-2h-cyclopenta[b]furan-2,5-diol

Molecular Formula

C₁₈H₂₄O₄

Molecular Weight

304.4 g/mol

InChI Key

RNAMHSGURHWMND-WDZZDFEJSA-N

1 2D Structure

CAS 856240-62-5

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(3aR,4R,5R,6aS)-4-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol

2.1.2 InChI

InChI=1S/C18H24O4/c19-13(7-6-12-4-2-1-3-5-12)8-9-14-15-10-18(21)22-17(15)11-16(14)20/h1-5,8-9,13-21H,6-7,10-11H2/b9-8+/t13-,14+,15+,16+,17-,18?/m0/s1

2.1.3 InChI Key

RNAMHSGURHWMND-WDZZDFEJSA-N

2.1.4 Canonical SMILES

C1C2C(CC(C2C=CC(CCC3=CC=CC=C3)O)O)OC1O

2.1.5 Isomeric SMILES

C1[C@H]([C@@H]([C@@H]2[C@H]1OC(C2)O)/C=C/[C@H](CCC3=CC=CC=C3)O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 856240-62-5

2. (3ar,4r,5r,6as)-4-((s,e)-3-hydroxy-5-phenylpent-1-enyl)hexahydro-2h-cyclopenta[b]furan-2,5-diol (bim

3. Schembl12076251

4. Amy30088

5. (3ar,4r,5r,6as)-4-((s,e)-3-hydroxy-5-phenylpent-1-enyl)hexahydro-2h-cyclopenta[b]furan-2,5-diol

6. (3ar,4r,5r,6as)-4-((s,e)-3-hydroxy-5-phenylpent-1-enyl)hexa Hydro-2h-cyclopenta[b]furan-2,5-diol

7. (3ar,4r,5r,6as)-hexahydro-4-[(1e,3s)-3-hydroxy-5-phenyl-1-penten-1-yl]-2h-cyclopenta[b]furan-2,5-diol

8. 2h-cyclopenta[b]furan-2,5-diol,hexahydro-4-[(1e,3s)-3-hydroxy-5-phenyl-1-penten-1-yl]-, (3ar,4r,5r,6as)-

2.3 Create Date

2012-08-19

3 Chemical and Physical Properties

Molecular Formula	C₁₈H₂₄O₄
Molecular Weight	304.4 g/mol
XLogP3	1.8
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	5
Exact Mass	304.16745924 g/mol
Monoisotopic Mass	304.16745924 g/mol
Topological Polar Surface Area	69.9 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	377
Isotope Atom Count	0
Defined Atom Stereocenter Count	5
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1