(3aR,4R,5R,6aS)-4-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-2-oxo-hexahydro-2H-cyclopenta[b]furan-5-yl 4-phenylbenzoate

• ChemBase ID: 168557
• Molecular Formular: C32H40O6
• Molecular Mass: 520.6564
• Monoisotopic Mass: 520.282489
• SMILES: [C@H]12C[C@H]([C@@H]([C@H]1CC(=O)O2)CCC1(CCCCCCC)OCCO1)OC(=O)c1ccc(cc1)c1ccccc1
• Canonical SMILES: CCCCCCCC1(OCCO1)CC[C@H]1[C@@H](C[C@H]2[C@@H]1CC(=O)O2)OC(=O)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C32H40O6/c1-2-3-4-5-9-17-32(35-19-20-36-32)18-16-26-27-21-30(33)37-29(27)22-28(26)38-31(34)25-14-12-24(13-15-25)23-10-7-6-8-11-23/h6-8,10-15,26-29H,2-5,9,16-22H2,1H3/t26-,27-,28-,29+/m1/s1
• InChIKey: XTDQUGHBBZIKTE-OLQMUTRHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,4R,5R,6aS)-4-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-2-oxo-hexahydro-2H-cyclopenta[b]furan-5-yl 4-phenylbenzoate
• IUPAC Traditional name: (3aR,4R,5R,6aS)-4-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-2-oxo-hexahydrocyclopenta[b]furan-5-yl 4-phenylbenzoate
• Synonyms: [3aR-(3aα,4α,5β,6aα)]-[1,1'-Biphenyl]-4-carboxylic acid 4-[2-(2-Heptyl-1,3-dioxolan-2-yl)ethyl]hexahydro-2-oxo-2H-cyclopenta[b]furan-5-yl Ester; (3aR,4R,5R,6aS)-4-[3-(Ethyleneketal)decanyl]hexahydro-5-hydroxy-2H-cyclopenta[b]furan-2-one 5-(4-Phenylbenzoate)

Database IDs

• CAS Number: 120396-31-8
• PubChem SID: 162262689
• PubChem CID: 15003067

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 7.1199217
• LogD (pH = 7.4): 7.1199217
• Log P: 7.1199217
• Molar Refractivity: 145.276 cm^3
• Polarizability: 58.805904 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

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

DETAILS

Toronto Research Chemicals - E917800

Intermediate in the preparation of prostaglandin derivatives