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

• ChemBase ID: 209368
• Molecular Formular: C34H40O7
• Molecular Mass: 560.6772
• Monoisotopic Mass: 560.27740362
• SMILES: [C@]12([C@]3(O[C@]4(CC(=O)OC4)CC3)[C@@H](CCC1[C@@]([C@@H](OC(=O)c1ccccc1)CC2)(COC(=O)c1ccccc1)C)C)C
• Canonical SMILES: O=C1OC[C@@]2(C1)CC[C@@]1(O2)[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(2,21-39-29(36)24-10-6-4-7-11-24)27(40-30(37)25-12-8-5-9-13-25)16-17-32(26,3)34(23)19-18-33(41-34)20-28(35)38-22-33/h4-13,23,26-27H,14-22H2,1-3H3/t23-,26?,27+,31+,32+,33+,34-/m1/s1
• InChIKey: FUHDTXWXTYECAT-ZDJIJXROSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164265278
• PubChem CID: 16402741

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 6.812748
• LogD (pH = 7.4): 6.812748
• Log P: 6.812748
• Molar Refractivity: 151.8488 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

• Classification: Derivatives & analogs of Natural Compounds