(3S)-12-hydroxy-14-methoxy-3-methyl-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclododecin-1-one

• ChemBase ID: 305923
• Molecular Formular: C17H24O4
• Molecular Mass: 292.37006
• Monoisotopic Mass: 292.16745925
• SMILES: c1c(cc2c(c1OC)C(=O)O[C@H](CCCCCCC2)C)O
• Canonical SMILES: COc1cc(O)cc2c1C(=O)O[C@@H](C)CCCCCCC2
• InChI: InChI=1S/C17H24O4/c1-12-8-6-4-3-5-7-9-13-10-14(18)11-15(20-2)16(13)17(19)21-12/h10-12,18H,3-9H2,1-2H3/t12-/m0/s1
• InChIKey: OKWRDLQBKAOJNC-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-12-hydroxy-14-methoxy-3-methyl-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclododecin-1-one
• IUPAC Traditional name: (3S)-12-hydroxy-14-methoxy-3-methyl-3,4,5,6,7,8,9,10-octahydro-2-benzoxacyclododecin-1-one
• Synonyms: Lasiodiplodin

Database IDs

• CAS Number: 32885-81-7

CALCULATED PROPERTIES

• Acid pKa: 8.64136
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.43905
• LogD (pH = 7.4): 4.4153113
• Log P: 4.4393616
• Molar Refractivity: 81.8618 cm^3
• Polarizability: 31.801702 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder