methyl (4aR,5S,6R)-6-[(acetyloxy)methyl]-5-[2-(2-formylfuran-3-yl)ethyl]-1,4a-dimethyl-decahydronaphthalene-1-carboxylate

• ChemBase ID: 202948
• Molecular Formular: C24H34O6
• Molecular Mass: 418.52316
• Monoisotopic Mass: 418.23553881
• SMILES: [C@@]12(C(C(C(=O)OC)(CCC2)C)CC[C@H]([C@@H]1CCc1c(occ1)C=O)COC(=O)C)C
• Canonical SMILES: COC(=O)C1(C)CCC[C@]2(C1CC[C@H]([C@@H]2CCc1ccoc1C=O)COC(=O)C)C
• InChI: InChI=1S/C24H34O6/c1-16(26)30-15-18-7-9-21-23(2,11-5-12-24(21,3)22(27)28-4)19(18)8-6-17-10-13-29-20(17)14-25/h10,13-14,18-19,21H,5-9,11-12,15H2,1-4H3/t18-,19-,21?,23+,24?/m0/s1
• InChIKey: ZHHSQWXVDIXZCB-DHNQURJDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (4aR,5S,6R)-6-[(acetyloxy)methyl]-5-[2-(2-formylfuran-3-yl)ethyl]-1,4a-dimethyl-decahydronaphthalene-1-carboxylate
• IUPAC Traditional name: methyl (4aR,5S,6R)-6-[(acetyloxy)methyl]-5-[2-(2-formylfuran-3-yl)ethyl]-1,4a-dimethyl-octahydronaphthalene-1-carboxylate

Database IDs

• PubChem SID: 164258858
• PubChem CID: 16400453

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.3436904
• LogD (pH = 7.4): 4.3436904
• Log P: 4.3436904
• Molar Refractivity: 112.4604 cm^3
• Polarizability: 44.113655 Å^3
• Polar Surface Area: 82.81 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds