(3aR,4R,5R,6aS)-2-oxo-4-[(1E)-3-oxodec-1-en-1-yl]-hexahydro-2H-cyclopenta[b]furan-5-yl 4-phenylbenzoate

• ChemBase ID: 169922
• Molecular Formular: C30H34O5
• Molecular Mass: 474.58796
• Monoisotopic Mass: 474.24062419
• SMILES: [C@H]12C[C@H]([C@@H]([C@H]1CC(=O)O2)/C=C/C(=O)CCCCCCC)OC(=O)c1ccc(cc1)c1ccccc1
• Canonical SMILES: CCCCCCCC(=O)/C=C/[C@H]1[C@@H](C[C@H]2[C@@H]1CC(=O)O2)OC(=O)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C30H34O5/c1-2-3-4-5-9-12-24(31)17-18-25-26-19-29(32)34-28(26)20-27(25)35-30(33)23-15-13-22(14-16-23)21-10-7-6-8-11-21/h6-8,10-11,13-18,25-28H,2-5,9,12,19-20H2,1H3/b18-17+/t25-,26-,27-,28+/m1/s1
• InChIKey: ILPVHYHYZKZHPR-CUWXCLFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,4R,5R,6aS)-2-oxo-4-[(1E)-3-oxodec-1-en-1-yl]-hexahydro-2H-cyclopenta[b]furan-5-yl 4-phenylbenzoate
• IUPAC Traditional name: (3aR,4R,5R,6aS)-2-oxo-4-[(1E)-3-oxodec-1-en-1-yl]-hexahydrocyclopenta[b]furan-5-yl 4-phenylbenzoate
• Synonyms: [3aR-[3aα,4α(E),5β,6aα]]-[1,1'-Biphenyl]-4-carboxylic Acid Hexahydro-2-oxo-4-(3-oxo-1-decenyl)-2H-cyclopenta[b]furan-5-yl Ester; (3aR,4R,5R,6aS)-Hexahydro-5-hydroxy-4-(3-oxo-1-decenyl)-2H-cyclopenta[b]furan-2-one 5-(4-Phenylbenzoate)

Database IDs

• CAS Number: 39865-76-4
• PubChem SID: 162264054
• PubChem CID: 15003065

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.857605
• LogD (pH = 7.4): 6.857605
• Log P: 6.857605
• Molar Refractivity: 136.1197 cm^3
• Polarizability: 54.30958 Å^3
• Polar Surface Area: 69.67 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Brown Oil

DETAILS

Toronto Research Chemicals - H294035

Intermediate in the preparation of prostaglandin derivatives