(3S,4S,9aR)-3,6,9-trimethyl-4-{[(2E)-2-methylbut-2-enoyl]oxy}-2,7-dioxo-2H,3H,3aH,4H,5H,7H,9aH,9bH-azuleno[4,5-b]furan-3-yl (2E)-2-methylbut-2-enoate

• ChemBase ID: 217157
• Molecular Formular: C25H30O7
• Molecular Mass: 442.5015
• Monoisotopic Mass: 442.1991533
• SMILES: [C@]1(C2C([C@H]3C(=C(C[C@@H]2OC(=O)/C(=C/C)/C)C)C(=O)C=C3C)OC1=O)(OC(=O)/C(=C/C)/C)C
• Canonical SMILES: C/C=C(/C(=O)O[C@H]1CC(=C2[C@H](C3C1[C@](C)(OC(=O)/C(=C/C)/C)C(=O)O3)C(=CC2=O)C)C)\C
• InChI: InChI=1S/C25H30O7/c1-8-12(3)22(27)30-17-11-15(6)18-16(26)10-14(5)19(18)21-20(17)25(7,24(29)31-21)32-23(28)13(4)9-2/h8-10,17,19-21H,11H2,1-7H3/b12-8+,13-9+/t17-,19+,20?,21?,25-/m0/s1
• InChIKey: SRYAYZOSNMNVNQ-COCSHSQDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S,9aR)-3,6,9-trimethyl-4-{[(2E)-2-methylbut-2-enoyl]oxy}-2,7-dioxo-2H,3H,3aH,4H,5H,7H,9aH,9bH-azuleno[4,5-b]furan-3-yl (2E)-2-methylbut-2-enoate
• IUPAC Traditional name: (3S,4S,9aR)-3,6,9-trimethyl-4-{[(2E)-2-methylbut-2-enoyl]oxy}-2,7-dioxo-3aH,4H,5H,9aH,9bH-azuleno[4,5-b]furan-3-yl (2E)-2-methylbut-2-enoate

Database IDs

• PubChem SID: 164273067
• PubChem CID: 16407273

CALCULATED PROPERTIES

• Acid pKa: 14.650121
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.8270426
• LogD (pH = 7.4): 4.8270426
• Log P: 4.8270426
• Molar Refractivity: 119.2168 cm^3
• Polarizability: 46.028145 Å^3
• Polar Surface Area: 95.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Genuine Natural Compounds