(3aS,5aR,6R,9aS,9bS)-6-hydroxy-5a,9-dimethyl-3-methylidene-2H,3H,3aH,4H,5H,5aH,6H,7H,9aH,9bH-naphtho[1,2-b]furan-2-one

• ChemBase ID: 303964
• Molecular Formular: C15H20O3
• Molecular Mass: 248.3175
• Monoisotopic Mass: 248.1412445
• SMILES: C1C=C([C@H]2[C@]([C@@H]1O)(CC[C@@H]1[C@@H]2OC(=O)C1=C)C)C
• Canonical SMILES: CC1=CC[C@H]([C@]2([C@H]1[C@H]1OC(=O)C(=C)[C@@H]1CC2)C)O
• InChI: InChI=1S/C15H20O3/c1-8-4-5-11(16)15(3)7-6-10-9(2)14(17)18-13(10)12(8)15/h4,10-13,16H,2,5-7H2,1,3H3/t10-,11+,12+,13-,15-/m0/s1
• InChIKey: PLSSEPIRACGCBO-PFFFPCNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,5aR,6R,9aS,9bS)-6-hydroxy-5a,9-dimethyl-3-methylidene-2H,3H,3aH,4H,5H,5aH,6H,7H,9aH,9bH-naphtho[1,2-b]furan-2-one
• IUPAC Traditional name: (+)-santamarine
• Synonyms: Balchanin; Santamarin; Santamarine

Database IDs

• CAS Number: 4290-13-5

CALCULATED PROPERTIES

• Acid pKa: 14.625812
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1471844
• LogD (pH = 7.4): 2.1471844
• Log P: 2.1471844
• Molar Refractivity: 68.7084 cm^3
• Polarizability: 27.073835 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 95.5