(1S,5S)-6,8,9-trimethyl-4-[(1E)-prop-1-en-1-yl]-3-oxabicyclo[3.3.1]non-6-ene

• ChemBase ID: 180948
• Molecular Formular: C14H22O
• Molecular Mass: 206.32388
• Monoisotopic Mass: 206.16706532
• SMILES: C1(=CC([C@H]2C([C@@H]1C(OC2)/C=C/C)C)C)C
• Canonical SMILES: C/C=C/C1OC[C@@H]2C([C@H]1C(=CC2C)C)C
• InChI: InChI=1S/C14H22O/c1-5-6-13-14-10(3)7-9(2)12(8-15-13)11(14)4/h5-7,9,11-14H,8H2,1-4H3/b6-5+/t9?,11?,12-,13?,14+/m0/s1
• InChIKey: KZCLQQNWIIUXOP-NIYPBIPJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5S)-6,8,9-trimethyl-4-[(1E)-prop-1-en-1-yl]-3-oxabicyclo[3.3.1]non-6-ene
• IUPAC Traditional name: (1S,5S)-6,8,9-trimethyl-4-[(1E)-prop-1-en-1-yl]-3-oxabicyclo[3.3.1]non-6-ene

Database IDs

• PubChem SID: 164236858
• PubChem CID: 16395092

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3188336
• LogD (pH = 7.4): 3.3188336
• Log P: 3.3188336
• Molar Refractivity: 65.8987 cm^3
• Polarizability: 25.295527 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Diastereomers
• Classification: Rare Derivatives of Natural Compounds