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

• ChemBase ID: 208830
• Molecular Formular: C24H36O9
• Molecular Mass: 468.53724
• Monoisotopic Mass: 468.23593273
• SMILES: [C@]12([C@]3(O[C@@](CC3)(CCOC=O)COC=O)[C@@H](CCC1[C@@]([C@H](CC2)OC=O)(COC=O)C)C)C
• Canonical SMILES: O=COCC[C@]1(COC=O)CC[C@@]2(O1)[C@H](C)CCC1[C@]2(C)CC[C@@H]([C@@]1(C)COC=O)OC=O
• InChI: InChI=1S/C24H36O9/c1-18-4-5-19-21(2,12-30-15-26)20(32-17-28)6-7-22(19,3)24(18)9-8-23(33-24,13-31-16-27)10-11-29-14-25/h14-20H,4-13H2,1-3H3/t18-,19?,20+,21+,22+,23+,24-/m1/s1
• InChIKey: ZXRGOMJMRQGALF-XAMAFCHVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164264740
• PubChem CID: 16402452

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.3822455
• LogD (pH = 7.4): 2.3822455
• Log P: 2.3822455
• Molar Refractivity: 114.7147 cm^3
• Polarizability: 46.646416 Å^3
• Polar Surface Area: 114.43 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds