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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

CAS 856240-62-5
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 Weight 304.4 g/mol
Molecular Formula C18H24O4
XLogP31.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Exact Mass304.16745924 g/mol
Monoisotopic Mass304.16745924 g/mol
Topological Polar Surface Area69.9 Ų
Heavy Atom Count22
Formal Charge0
Complexity377
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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