[(1S,5R)-4-(4-methoxyphenyl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate

• ChemBase ID: 184685
• Molecular Formular: C21H28O4
• Molecular Mass: 344.44462
• Monoisotopic Mass: 344.19875938
• SMILES: [C@@]12(C([C@H](C(=CC1C)C)C(OC2)c1ccc(cc1)OC)C)COC(=O)C
• Canonical SMILES: COc1ccc(cc1)C1OC[C@]2(C([C@@H]1C(=CC2C)C)C)COC(=O)C
• InChI: InChI=1S/C21H28O4/c1-13-10-14(2)21(11-24-16(4)22)12-25-20(19(13)15(21)3)17-6-8-18(23-5)9-7-17/h6-10,14-15,19-20H,11-12H2,1-5H3/t14?,15?,19-,20?,21+/m0/s1
• InChIKey: WSCCZHJZVDZUSC-HCVWAUJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1S,5R)-4-(4-methoxyphenyl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate
• IUPAC Traditional name: [(1S,5R)-4-(4-methoxyphenyl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate

Database IDs

• PubChem SID: 164240595
• PubChem CID: 44891286

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3061059
• LogD (pH = 7.4): 3.3061059
• Log P: 3.3061059
• Molar Refractivity: 97.4626 cm^3
• Polarizability: 38.3787 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds