methyl (1S,4aR,5S)-5-(2-{2-[(acetyloxy)methyl]furan-3-yl}ethyl)-1,4a-dimethyl-6-methylidene-decahydronaphthalene-1-carboxylate

• ChemBase ID: 200861
• Molecular Formular: C24H34O5
• Molecular Mass: 402.52376
• Monoisotopic Mass: 402.24062419
• SMILES: [C@@]12(C([C@@](C(=O)OC)(CCC2)C)CCC(=C)[C@@H]1CCc1c(occ1)COC(=O)C)C
• Canonical SMILES: COC(=O)[C@@]1(C)CCC[C@]2(C1CCC(=C)[C@@H]2CCc1ccoc1COC(=O)C)C
• InChI: InChI=1S/C24H34O5/c1-16-7-10-21-23(3,12-6-13-24(21,4)22(26)27-5)19(16)9-8-18-11-14-28-20(18)15-29-17(2)25/h11,14,19,21H,1,6-10,12-13,15H2,2-5H3/t19-,21?,23+,24-/m0/s1
• InChIKey: TZJIRGRAEOHQEY-PBBOVNIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (1S,4aR,5S)-5-(2-{2-[(acetyloxy)methyl]furan-3-yl}ethyl)-1,4a-dimethyl-6-methylidene-decahydronaphthalene-1-carboxylate
• IUPAC Traditional name: methyl (1S,4aR,5S)-5-(2-{2-[(acetyloxy)methyl]furan-3-yl}ethyl)-1,4a-dimethyl-6-methylidene-hexahydro-2H-naphthalene-1-carboxylate

Database IDs

• PubChem SID: 164256771
• PubChem CID: 16399733

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.8749175
• LogD (pH = 7.4): 4.8749175
• Log P: 4.8749175
• Molar Refractivity: 110.6181 cm^3
• Polarizability: 43.77929 Å^3
• Polar Surface Area: 65.74 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds