2-[(1S,5R)-5-(hydroxymethyl)-8-methyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol

• ChemBase ID: 180663
• Molecular Formular: C16H20O3
• Molecular Mass: 260.3282
• Monoisotopic Mass: 260.1412445
• SMILES: C1([C@@H]2C(=CC[C@](C2)(CO1)CO)C)c1c(O)cccc1
• Canonical SMILES: OC[C@@]12COC([C@@H](C2)C(=CC1)C)c1ccccc1O
• InChI: InChI=1S/C16H20O3/c1-11-6-7-16(9-17)8-13(11)15(19-10-16)12-4-2-3-5-14(12)18/h2-6,13,15,17-18H,7-10H2,1H3/t13-,15?,16+/m0/s1
• InChIKey: XQPYFQDHBGUIBQ-ZNZOUBGRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1S,5R)-5-(hydroxymethyl)-8-methyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol
• IUPAC Traditional name: 2-[(1S,5R)-5-(hydroxymethyl)-8-methyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol

Database IDs

• PubChem SID: 164236573
• PubChem CID: 16395028

CALCULATED PROPERTIES

• Acid pKa: 9.08222
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1449351
• LogD (pH = 7.4): 2.1361692
• Log P: 2.1450481
• Molar Refractivity: 74.7316 cm^3
• Polarizability: 28.953125 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds