CAS 41639-74-1

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Also known as: 41639-74-1, 2h-cyclopenta[b]furan-2-one,hexahydro-5-hydroxy-4-[(1e,3s)-3-hydroxy-5-phenyl-1-penten-1-yl]-,(3ar,4r,5r,6as)-, (3ar,4r,5r,6as)-5-hydroxy-4-[(s,e)-3-hydroxy-5-phenylpent-1-en-1-yl]hexahydro-2h-cyclopenta[b]furan-2-one, Hydride-l, Schembl1364380, Amy30082

Molecular Formula

C₁₈H₂₂O₄

Molecular Weight

302.4 g/mol

InChI Key

PFIFPUGALHSEKD-RKCGEVCRSA-N

1 2D Structure

CAS 41639-74-1

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 InChI

InChI=1S/C18H22O4/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/h1-5,8-9,13-17,19-20H,6-7,10-11H2/b9-8+/t13-,14+,15+,16+,17-/m0/s1

2.1.3 InChI Key

PFIFPUGALHSEKD-RKCGEVCRSA-N

2.1.4 Canonical SMILES

C1C(C(C2C1OC(=O)C2)C=CC(CCC3=CC=CC=C3)O)O

2.1.5 Isomeric SMILES

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

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 41639-74-1

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

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

4. Hydride-l

5. Schembl1364380

6. Amy30082

7. Zinc72190321

8. (+)-(3ar,4r,5r,6as)-hexahydro-5-hydroxy-4-[(1e,3r)-3-hydroxy-5-phenyl-1-pentenyl]-2h-cyclopenta[b]furan-2-one

9. Cs-0452285

10. 639h741

11. A855000

12. J-501159

13. (3ar,4r,5r,6as)-5-hydroxy-4-[(e,3s)-3-hydroxy-5-phenylpent-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

14. (3ar,4r,5r,6as)-hexahydro-5-hydroxy-4-((s,e)-3-hydroxy-5-phenylpent-1-enyl)cyclopenta[b]furan-2-one

2.3 Create Date

2007-02-08

3 Chemical and Physical Properties

Molecular Formula	C₁₈H₂₂O₄
Molecular Weight	302.4 g/mol
XLogP3	1.9
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	5
Exact Mass	302.15180918 g/mol
Monoisotopic Mass	302.15180918 g/mol
Topological Polar Surface Area	66.8 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	413
Isotope Atom Count	0
Defined Atom Stereocenter Count	5
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1