(2E)-3-(3-{2-[(1S,5S,8aR)-5-(methoxycarbonyl)-5,8a-dimethyl-2-methylidene-decahydronaphthalen-1-yl]ethyl}furan-2-yl)prop-2-enoic acid

• ChemBase ID: 189036
• Molecular Formular: C24H32O5
• Molecular Mass: 400.50788
• Monoisotopic Mass: 400.22497412
• SMILES: [C@@]12(C([C@@](C(=O)OC)(CCC2)C)CCC(=C)[C@@H]1CCc1c(/C=C/C(=O)O)occ1)C
• Canonical SMILES: COC(=O)[C@@]1(C)CCC[C@]2(C1CCC(=C)[C@@H]2CCc1ccoc1/C=C/C(=O)O)C
• InChI: InChI=1S/C24H32O5/c1-16-6-10-20-23(2,13-5-14-24(20,3)22(27)28-4)18(16)8-7-17-12-15-29-19(17)9-11-21(25)26/h9,11-12,15,18,20H,1,5-8,10,13-14H2,2-4H3,(H,25,26)/b11-9+/t18-,20?,23+,24-/m0/s1
• InChIKey: PAZTXOBRMGJBBL-YITPWJGQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(3-{2-[(1S,5S,8aR)-5-(methoxycarbonyl)-5,8a-dimethyl-2-methylidene-decahydronaphthalen-1-yl]ethyl}furan-2-yl)prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-(3-{2-[(1S,5S,8aR)-5-(methoxycarbonyl)-5,8a-dimethyl-2-methylidene-hexahydro-1H-naphthalen-1-yl]ethyl}furan-2-yl)prop-2-enoic acid

Database IDs

• PubChem SID: 164244946
• PubChem CID: 16397236

CALCULATED PROPERTIES

• Acid pKa: 3.5675676
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4373515
• LogD (pH = 7.4): 2.0098977
• Log P: 5.363982
• Molar Refractivity: 111.6526 cm^3
• Polarizability: 43.362995 Å^3
• Polar Surface Area: 76.74 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds