(3aS,4S,4aS,5S,7aS,8R,9aS)-4,5-dihydroxy-4a,8-dimethyl-3-methylidene-dodecahydroazuleno[6,5-b]furan-2-one

• ChemBase ID: 304012
• Molecular Formular: C15H22O4
• Molecular Mass: 266.33278
• Monoisotopic Mass: 266.15180918
• SMILES: [C@@H]12[C@]([C@H]([C@H]3[C@H](C[C@H]1C)OC(=O)C3=C)O)([C@H](CC2)O)C
• Canonical SMILES: C=C1C(=O)O[C@@H]2[C@@H]1[C@H](O)[C@]1(C)[C@@H](O)CC[C@H]1[C@@H](C2)C
• InChI: InChI=1S/C15H22O4/c1-7-6-10-12(8(2)14(18)19-10)13(17)15(3)9(7)4-5-11(15)16/h7,9-13,16-17H,2,4-6H2,1,3H3/t7-,9+,10+,11+,12-,13+,15+/m1/s1
• InChIKey: BKVXPJGDTWUKIM-FJBRTZCWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,4S,4aS,5S,7aS,8R,9aS)-4,5-dihydroxy-4a,8-dimethyl-3-methylidene-dodecahydroazuleno[6,5-b]furan-2-one
• IUPAC Traditional name: (3aS,4S,4aS,5S,7aS,8R,9aS)-4,5-dihydroxy-4a,8-dimethyl-3-methylidene-octahydro-3aH-azuleno[6,5-b]furan-2-one
• Synonyms: 4,6-Dihydroxy-11(13)-pseudoguaien-12,8-olide; Carabrolactone B

Database IDs

• CAS Number: 1187925-31-0

CALCULATED PROPERTIES

• Acid pKa: 14.085366
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2855557
• LogD (pH = 7.4): 1.2855556
• Log P: 1.2855557
• Molar Refractivity: 69.3521 cm^3
• Polarizability: 27.95942 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 98.5