(15S)-5-methoxy-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-trien-14-yl acetate

• ChemBase ID: 186339
• Molecular Formular: C21H28O3
• Molecular Mass: 328.44522
• Monoisotopic Mass: 328.20384476
• SMILES: [C@@]12(C(C3C(c4c(CC3)cc(cc4)OC)CC2)CCC1OC(=O)C)C
• Canonical SMILES: COc1ccc2c(c1)CCC1C2CC[C@]2(C1CCC2OC(=O)C)C
• InChI: InChI=1S/C21H28O3/c1-13(22)24-20-9-8-19-18-6-4-14-12-15(23-3)5-7-16(14)17(18)10-11-21(19,20)2/h5,7,12,17-20H,4,6,8-11H2,1-3H3/t17?,18?,19?,20?,21-/m0/s1
• InChIKey: FMNPCVNWRFPDCA-ALAWOQLPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (15S)-5-methoxy-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2(7),3,5-trien-14-yl acetate
• IUPAC Traditional name: (15S)-5-methoxy-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2(7),3,5-trien-14-yl acetate

Database IDs

• PubChem SID: 164242249
• PubChem CID: 16396556

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.332521
• LogD (pH = 7.4): 4.332521
• Log P: 4.332521
• Molar Refractivity: 93.5385 cm^3
• Polarizability: 37.048374 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds