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

• ChemBase ID: 210137
• Molecular Formular: C28H44O9
• Molecular Mass: 524.64356
• Monoisotopic Mass: 524.29853299
• SMILES: [C@]12([C@]3(O[C@](CC3)(COC(=O)C)CCOC(=O)C)[C@@H](CCC1[C@@]([C@@H](OC(=O)C)CC2)(COC(=O)C)C)C)C
• Canonical SMILES: CC(=O)OC[C@@]1(CCOC(=O)C)CC[C@@]2(O1)[C@H](C)CCC1[C@]2(C)CC[C@@H]([C@@]1(C)COC(=O)C)OC(=O)C
• InChI: InChI=1S/C28H44O9/c1-18-8-9-23-25(6,16-34-20(3)30)24(36-22(5)32)10-11-26(23,7)28(18)13-12-27(37-28,17-35-21(4)31)14-15-33-19(2)29/h18,23-24H,8-17H2,1-7H3/t18-,23?,24+,25+,26+,27+,28-/m1/s1
• InChIKey: WIIDRWWONDMYTO-AQRLNZLKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164266047
• PubChem CID: 16403140

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.5770402
• LogD (pH = 7.4): 2.5770402
• Log P: 2.5770402
• Molar Refractivity: 132.6767 cm^3
• Polarizability: 53.962852 Å^3
• Polar Surface Area: 114.43 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds