[(1S,5R)-6,8,9-trimethyl-4-[2-(propanoyloxy)phenyl]-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl propanoate

• ChemBase ID: 189891
• Molecular Formular: C24H32O5
• Molecular Mass: 400.50788
• Monoisotopic Mass: 400.22497412
• SMILES: [C@@]12(C([C@H](C(OC2)c2c(OC(=O)CC)cccc2)C(=CC1C)C)C)COC(=O)CC
• Canonical SMILES: CCC(=O)OC[C@@]12COC([C@@H](C2C)C(=CC1C)C)c1ccccc1OC(=O)CC
• InChI: InChI=1S/C24H32O5/c1-6-20(25)27-13-24-14-28-23(22(17(24)5)15(3)12-16(24)4)18-10-8-9-11-19(18)29-21(26)7-2/h8-12,16-17,22-23H,6-7,13-14H2,1-5H3/t16?,17?,22?,23?,24-/m1/s1
• InChIKey: SILOCWNFXQCZOK-HWDDTJNLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1S,5R)-6,8,9-trimethyl-4-[2-(propanoyloxy)phenyl]-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl propanoate
• IUPAC Traditional name: [(1S,5R)-6,8,9-trimethyl-4-[2-(propanoyloxy)phenyl]-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl propanoate

Database IDs

• PubChem SID: 164245801
• PubChem CID: 16397382

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.47211
• LogD (pH = 7.4): 4.47211
• Log P: 4.47211
• Molar Refractivity: 111.3856 cm^3
• Polarizability: 43.97333 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Diastereomers
• Classification: Derivatives & analogs of Natural Compounds