(1S,9S,10R,12S,13R)-13-(hydroxymethyl)-4,9-dimethyl-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-3,7-dien-5-one

• ChemBase ID: 306341
• Molecular Formular: C15H18O3
• Molecular Mass: 246.30162
• Monoisotopic Mass: 246.12559444
• SMILES: [C@@]12([C@@H](CC3=C(C(=O)OC3=C1)C)[C@@H]([C@@H]1[C@H]2C1)CO)C
• Canonical SMILES: OC[C@@H]1[C@H]2C[C@H]2[C@]2([C@H]1CC1=C(C)C(=O)OC1=C2)C
• InChI: InChI=1S/C15H18O3/c1-7-8-3-12-10(6-16)9-4-11(9)15(12,2)5-13(8)18-14(7)17/h5,9-12,16H,3-4,6H2,1-2H3/t9-,10-,11-,12+,15+/m1/s1
• InChIKey: XZHCTKZHBRTLRU-CYRTVHNOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9S,10R,12S,13R)-13-(hydroxymethyl)-4,9-dimethyl-6-oxatetracyclo[7.4.0.0^3,^7.0^1^0,^1^2]trideca-3,7-dien-5-one
• IUPAC Traditional name: (1S,9S,10R,12S,13R)-13-(hydroxymethyl)-4,9-dimethyl-6-oxatetracyclo[7.4.0.0^3,^7.0^1^0,^1^2]trideca-3,7-dien-5-one
• Synonyms: Shizukanolide C

Database IDs

• CAS Number: 78749-47-0

CALCULATED PROPERTIES

• Acid pKa: 18.252836
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2121768
• LogD (pH = 7.4): 1.2121768
• Log P: 1.2121768
• Molar Refractivity: 68.5869 cm^3
• Polarizability: 26.349762 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Oil