methyl (2E,4E)-5-[(1R,7S,8S,9R)-7-(acetyloxy)-4,9-dimethyl-11-oxo-10-oxatricyclo[6.3.2.01,7]tridec-3-en-9-yl]-2-methylpenta-2,4-dienoate

• ChemBase ID: 304162
• Molecular Formular: C23H30O6
• Molecular Mass: 402.4807
• Monoisotopic Mass: 402.20423868
• SMILES: [C@]123[C@@](CCC(=CC1)C)(OC(=O)C)[C@@H]([C@](OC2=O)(/C=C/C=C(/C(=O)OC)\C)C)CC3
• Canonical SMILES: COC(=O)/C(=C/C=C/[C@@]1(C)OC(=O)[C@]23[C@@]([C@@H]1CC2)(CCC(=CC3)C)OC(=O)C)/C
• InChI: InChI=1S/C23H30O6/c1-15-8-12-22-13-10-18(23(22,14-9-15)28-17(3)24)21(4,29-20(22)26)11-6-7-16(2)19(25)27-5/h6-8,11,18H,9-10,12-14H2,1-5H3/b11-6+,16-7+/t18-,21+,22+,23-/m0/s1
• InChIKey: BLWMRHVRTCANOX-CNKWFCIJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2E,4E)-5-[(1R,7S,8S,9R)-7-(acetyloxy)-4,9-dimethyl-11-oxo-10-oxatricyclo[6.3.2.0^1,^7]tridec-3-en-9-yl]-2-methylpenta-2,4-dienoate
• IUPAC Traditional name: methyl (2E,4E)-5-[(1R,7S,8S,9R)-7-(acetyloxy)-4,9-dimethyl-11-oxo-10-oxatricyclo[6.3.2.0^1,^7]tridec-3-en-9-yl]-2-methylpenta-2,4-dienoate
• Synonyms: Methyl pseudolarate A

Database IDs

• CAS Number: 82508-33-6

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.7559142
• LogD (pH = 7.4): 3.7559142
• Log P: 3.7559142
• Molar Refractivity: 109.4143 cm^3
• Polarizability: 42.499718 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Oil