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

• ChemBase ID: 180590
• Molecular Formular: C48H52O9
• Molecular Mass: 772.92108
• Monoisotopic Mass: 772.36113324
• SMILES: [C@]12([C@]3(O[C@](CC3)(COC(=O)c3ccccc3)CCOC(=O)c3ccccc3)[C@@H](CCC1[C@@]([C@@H](OC(=O)c1ccccc1)CC2)(COC(=O)c1ccccc1)C)C)C
• Canonical SMILES: O=C(c1ccccc1)OC[C@@]1(CCOC(=O)c2ccccc2)CC[C@@]2(O1)[C@H](C)CCC1[C@]2(C)CC[C@@H]([C@@]1(C)COC(=O)c1ccccc1)OC(=O)c1ccccc1
• InChI: InChI=1S/C48H52O9/c1-34-24-25-39-45(2,32-54-42(50)36-18-10-5-11-19-36)40(56-44(52)38-22-14-7-15-23-38)26-27-46(39,3)48(34)29-28-47(57-48,33-55-43(51)37-20-12-6-13-21-37)30-31-53-41(49)35-16-8-4-9-17-35/h4-23,34,39-40H,24-33H2,1-3H3/t34-,39?,40+,45+,46+,47+,48-/m1/s1
• InChIKey: OSJXTRFYPLXSCM-XWGDCRMMSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164236500
• PubChem CID: 16395011

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 10.793738
• LogD (pH = 7.4): 10.793738
• Log P: 10.793738
• Molar Refractivity: 215.3587 cm^3
• Polarizability: 84.76442 Å^3
• Polar Surface Area: 114.43 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds