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

• ChemBase ID: 208769
• Molecular Formular: C52H60O9
• Molecular Mass: 829.0274
• Monoisotopic Mass: 828.4237335
• SMILES: [C@]12([C@]3(O[C@](CC3)(COC(=O)c3c(C)cccc3)CCOC(=O)c3c(C)cccc3)[C@@H](CCC1[C@@]([C@@H](OC(=O)c1c(C)cccc1)CC2)(COC(=O)c1c(C)cccc1)C)C)C
• Canonical SMILES: O=C(c1ccccc1C)OC[C@@]1(CCOC(=O)c2ccccc2C)CC[C@@]2(O1)[C@H](C)CCC1[C@]2(C)CC[C@@H]([C@@]1(C)COC(=O)c1ccccc1C)OC(=O)c1ccccc1C
• InChI: InChI=1S/C52H60O9/c1-34-16-8-12-20-39(34)45(53)57-31-30-51(33-59-47(55)41-22-14-10-18-36(41)3)28-29-52(61-51)38(5)24-25-43-49(6,32-58-46(54)40-21-13-9-17-35(40)2)44(26-27-50(43,52)7)60-48(56)42-23-15-11-19-37(42)4/h8-23,38,43-44H,24-33H2,1-7H3/t38-,43?,44+,49+,50+,51+,52-/m1/s1
• InChIKey: OCBCWMPNUOYPRF-IRAXYNMDSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164264679
• PubChem CID: 16402418

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 12.847424
• LogD (pH = 7.4): 12.847424
• Log P: 12.847424
• Molar Refractivity: 235.5235 cm^3
• Polarizability: 91.82622 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