methyl (1R,7S,8S,9R)-7-(acetyloxy)-9-[(1E,3E)-5-methoxy-4-methyl-5-oxopenta-1,3-dien-1-yl]-9-methyl-11-oxo-10-oxatricyclo[6.3.2.01,7]tridec-3-ene-4-carboxylate

• ChemBase ID: 304163
• Molecular Formular: C24H30O8
• Molecular Mass: 446.4902
• Monoisotopic Mass: 446.19406792
• SMILES: [C@]123[C@@](CCC(=CC1)C(=O)OC)(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(=O)OC)OC(=O)C)/C
• InChI: InChI=1S/C24H30O8/c1-15(19(26)29-4)7-6-11-22(3)18-10-13-23(21(28)32-22)12-8-17(20(27)30-5)9-14-24(18,23)31-16(2)25/h6-8,11,18H,9-10,12-14H2,1-5H3/b11-6+,15-7+/t18-,22+,23+,24-/m0/s1
• InChIKey: DXNRJQIZAXOHQJ-KYNXZXPVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (1R,7S,8S,9R)-7-(acetyloxy)-9-[(1E,3E)-5-methoxy-4-methyl-5-oxopenta-1,3-dien-1-yl]-9-methyl-11-oxo-10-oxatricyclo[6.3.2.0^1,^7]tridec-3-ene-4-carboxylate
• IUPAC Traditional name: methyl (1R,7S,8S,9R)-7-(acetyloxy)-9-[(1E,3E)-5-methoxy-4-methyl-5-oxopenta-1,3-dien-1-yl]-9-methyl-11-oxo-10-oxatricyclo[6.3.2.0^1,^7]tridec-3-ene-4-carboxylate
• Synonyms: Methyl pseudolarate B

Database IDs

• CAS Number: 82508-34-7

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.3268342
• LogD (pH = 7.4): 3.3268342
• Log P: 3.3268342
• Molar Refractivity: 115.9006 cm^3
• Polarizability: 45.166145 Å^3
• Polar Surface Area: 105.2 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Oil