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

• ChemBase ID: 188830
• Molecular Formular: C22H30O4
• Molecular Mass: 358.4712
• Monoisotopic Mass: 358.21440944
• SMILES: [C@@]12(C([C@@](C(=O)OC)(CCC2)C)CCC(=C)[C@@H]1CCc1c(occ1)C=O)C
• Canonical SMILES: COC(=O)[C@@]1(C)CCC[C@]2(C1CCC(=C)[C@@H]2CCc1ccoc1C=O)C
• InChI: InChI=1S/C22H30O4/c1-15-6-9-19-21(2,11-5-12-22(19,3)20(24)25-4)17(15)8-7-16-10-13-26-18(16)14-23/h10,13-14,17,19H,1,5-9,11-12H2,2-4H3/t17-,19?,21+,22-/m0/s1
• InChIKey: SGHGOYDALDCQEW-XHQJWINKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164244740
• PubChem CID: 15765309

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.9136443
• LogD (pH = 7.4): 4.9136443
• Log P: 4.9136443
• Molar Refractivity: 101.2347 cm^3
• Polarizability: 39.389744 Å^3
• Polar Surface Area: 56.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds