(3S,3aR,4S,4aR,7aR,8R,9aR)-3,4a,8-trimethyl-2,5-dioxo-2H,3H,3aH,4H,4aH,5H,7aH,8H,9H,9aH-azuleno[6,5-b]furan-4-yl (2Z)-2-methylbut-2-enoate

• ChemBase ID: 304731
• Molecular Formular: C20H26O5
• Molecular Mass: 346.41744
• Monoisotopic Mass: 346.17802393
• SMILES: [C@@H]12[C@]([C@H]([C@H]3[C@@H](C[C@H]1C)OC(=O)[C@H]3C)OC(=O)/C(=C\C)/C)(C(=O)C=C2)C
• Canonical SMILES: C/C=C(\C(=O)O[C@H]1[C@H]2[C@@H](C[C@H]([C@H]3[C@@]1(C)C(=O)C=C3)C)OC(=O)[C@H]2C)/C
• InChI: InChI=1S/C20H26O5/c1-6-10(2)18(22)25-17-16-12(4)19(23)24-14(16)9-11(3)13-7-8-15(21)20(13,17)5/h6-8,11-14,16-17H,9H2,1-5H3/b10-6-/t11-,12+,13+,14-,16-,17+,20+/m1/s1
• InChIKey: KUPPZVXLWANEJJ-UXPPPGSFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,3aR,4S,4aR,7aR,8R,9aR)-3,4a,8-trimethyl-2,5-dioxo-2H,3H,3aH,4H,4aH,5H,7aH,8H,9H,9aH-azuleno[6,5-b]furan-4-yl (2Z)-2-methylbut-2-enoate
• IUPAC Traditional name: (3S,3aR,4S,4aR,7aR,8R,9aR)-3,4a,8-trimethyl-2,5-dioxo-3H,3aH,4H,7aH,8H,9H,9aH-azuleno[6,5-b]furan-4-yl (2Z)-2-methylbut-2-enoate
• Synonyms: 6-O-Angeloylplenolin; Brevilin A

Database IDs

• CAS Number: 16503-32-5

CALCULATED PROPERTIES

• Acid pKa: 16.949644
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.9181895
• LogD (pH = 7.4): 3.9181895
• Log P: 3.9181895
• Molar Refractivity: 93.6495 cm^3
• Polarizability: 36.52181 Å^3
• Polar Surface Area: 69.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 93.0