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

• ChemBase ID: 304010
• Molecular Formular: C15H22O3
• Molecular Mass: 250.33338
• Monoisotopic Mass: 250.15689456
• SMILES: [C@@H]12[C@](C[C@H]3[C@H](C[C@H]1C)OC(=O)C3=C)([C@H](CC2)O)C
• Canonical SMILES: C=C1C(=O)O[C@@H]2[C@@H]1C[C@]1(C)[C@@H](O)CC[C@H]1[C@@H](C2)C
• InChI: InChI=1S/C15H22O3/c1-8-6-12-10(9(2)14(17)18-12)7-15(3)11(8)4-5-13(15)16/h8,10-13,16H,2,4-7H2,1,3H3/t8-,10-,11+,12+,13+,15+/m1/s1
• InChIKey: BOPADYWRUULRBD-MBICNOSFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,4aS,5S,7aS,8R,9aS)-5-hydroxy-4a,8-dimethyl-3-methylidene-dodecahydroazuleno[6,5-b]furan-2-one
• IUPAC Traditional name: (3aR,4aS,5S,7aS,8R,9aS)-5-hydroxy-4a,8-dimethyl-3-methylidene-octahydro-3aH-azuleno[6,5-b]furan-2-one
• Synonyms: 4-Hydroxy-11(13)-pseudoguaien-12,8-olide; 2-Desoxy-4-epi-pulchellin

Database IDs

• CAS Number: 122872-03-1

CALCULATED PROPERTIES

• Acid pKa: 19.50129
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4748101
• LogD (pH = 7.4): 2.4748101
• Log P: 2.4748101
• Molar Refractivity: 67.9354 cm^3
• Polarizability: 27.317253 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder