methyl (5R)-5-[(1R,3aR,7aR)-7a-methyl-4-oxo-octahydro-1H-inden-1-yl]hexanoate

• ChemBase ID: 175768
• Molecular Formular: C17H28O3
• Molecular Mass: 280.40242
• Monoisotopic Mass: 280.20384476
• SMILES: C1CC(=O)[C@H]2[C@](C1)([C@H](CC2)[C@@H](CCCC(=O)OC)C)C
• Canonical SMILES: COC(=O)CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CCCC2=O)C
• InChI: InChI=1S/C17H28O3/c1-12(6-4-8-16(19)20-3)13-9-10-14-15(18)7-5-11-17(13,14)2/h12-14H,4-11H2,1-3H3/t12-,13-,14+,17-/m1/s1
• InChIKey: YDDSWVLLFYZHGD-VWPFQQQWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (5R)-5-[(1R,3aR,7aR)-7a-methyl-4-oxo-octahydro-1H-inden-1-yl]hexanoate
• IUPAC Traditional name: methyl (5R)-5-[(1R,3aR,7aR)-7a-methyl-4-oxo-hexahydro-1H-inden-1-yl]hexanoate
• Synonyms: [1R-[1α(R*),3aβ,7aα]]-Octahydro-δ,7a-dimethyl-4-oxo-1H-indene-1-pentanoic Acid Methyl Ester

Database IDs

• CAS Number: 135359-41-0
• PubChem SID: 164231678
• PubChem CID: 71751275

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7770545
• LogD (pH = 7.4): 3.7770545
• Log P: 3.7770545
• Molar Refractivity: 78.5801 cm^3
• Polarizability: 31.41944 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ether; Ethyl Acetate; Methanol
• Apperance: Clear Oil

DETAILS

Toronto Research Chemicals - O236450

An intermediate in the preparation of Calcifediol.