(3S,3aR,4S,9aS,9bR)-4-hydroxy-3,6,9-trimethyl-2H,3H,3aH,4H,5H,7H,9aH,9bH-azuleno[4,5-b]furan-2,7-dione hydrate

• ChemBase ID: 119311
• Molecular Formular: C15H20O5
• Molecular Mass: 280.3163
• Monoisotopic Mass: 280.13107374
• SMILES: [C@@H]12[C@H]3OC(=O)[C@H]([C@@H]3[C@H](CC(=C1C(=O)C=C2C)C)O)C.O
• Canonical SMILES: O[C@H]1CC(=C2[C@@H]([C@@H]3[C@@H]1[C@H](C)C(=O)O3)C(=CC2=O)C)C.O
• InChI: InChI=1S/C15H18O4.H2O/c1-6-4-10(17)13-8(3)15(18)19-14(13)12-7(2)5-9(16)11(6)12;/h5,8,10,12-14,17H,4H2,1-3H3;1H2/t8-,10-,12-,13+,14+;/m0./s1
• InChIKey: ADUHAEBXPKBNDK-OULSSNOLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,3aR,4S,9aS,9bR)-4-hydroxy-3,6,9-trimethyl-2H,3H,3aH,4H,5H,7H,9aH,9bH-azuleno[4,5-b]furan-2,7-dione hydrate
• IUPAC Traditional name: (3S,3aR,4S,9aS,9bR)-4-hydroxy-3,6,9-trimethyl-3H,3aH,4H,5H,9aH,9bH-azuleno[4,5-b]furan-2,7-dione hydrate
• Synonyms: (3S,3aR,4S,9aS,9bR)-4-hydroxy-3,6,9-trimethyl-3,3a,4,5-tetrahydroazuleno[4,5-b]furan-2,7(9aH,9bH)-dione hydrate

Database IDs

• PubChem SID: 162107492
• PubChem CID: 25102721

CALCULATED PROPERTIES

• Acid pKa: 14.57878
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1213753
• LogD (pH = 7.4): 1.1213753
• Log P: 1.1213753
• Molar Refractivity: 70.287 cm^3
• Polarizability: 27.170921 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: H2O
• Classification: Genuine Natural Compounds