(1R,2R,5R,6S,8aS)-5-[(benzoyloxy)methyl]-2,5,8a-trimethyl-5''-oxo-octahydro-2H-dispiro[naphthalene-1,2':4',3''-bis(oxolane)]-6-yl benzoate

• ChemBase ID: 183603
• Molecular Formular: C34H40O7
• Molecular Mass: 560.6772
• Monoisotopic Mass: 560.27740362
• SMILES: [C@]12([C@]3(OCC4(C3)CC(=O)OC4)[C@@H](CCC1[C@@]([C@@H](OC(=O)c1ccccc1)CC2)(COC(=O)c1ccccc1)C)C)C
• Canonical SMILES: O=C1OCC2(C1)CO[C@]1(C2)[C@H](C)CCC2[C@]1(C)CC[C@@H]([C@@]2(C)COC(=O)c1ccccc1)OC(=O)c1ccccc1
• InChI: InChI=1S/C34H40O7/c1-23-14-15-26-31(2,20-39-29(36)24-10-6-4-7-11-24)27(41-30(37)25-12-8-5-9-13-25)16-17-32(26,3)34(23)19-33(22-40-34)18-28(35)38-21-33/h4-13,23,26-27H,14-22H2,1-3H3/t23-,26?,27+,31+,32+,33?,34-/m1/s1
• InChIKey: BBMGIIRPEGLULA-STDVVWHOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,5R,6S,8aS)-5-[(benzoyloxy)methyl]-2,5,8a-trimethyl-5''-oxo-octahydro-2H-dispiro[naphthalene-1,2':4',3''-bis(oxolane)]-6-yl benzoate
• IUPAC Traditional name: (1R,2R,5R,6S,8aS)-5-[(benzoyloxy)methyl]-2,5,8a-trimethyl-5''-oxo-hexahydro-2H-dispiro[naphthalene-1,2':4',3''-bis(oxolane)]-6-yl benzoate

Database IDs

• PubChem SID: 164239513
• PubChem CID: 16395748

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 6.390847
• LogD (pH = 7.4): 6.390847
• Log P: 6.390847
• Molar Refractivity: 152.1235 cm^3
• Polarizability: 60.462692 Å^3
• Polar Surface Area: 88.13 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Diastereomers
• Classification: Rare Derivatives of Natural Compounds