(4R)-1-(hydroxymethyl)-4-(prop-1-en-2-yl)cyclohex-2-en-1-ol

• ChemBase ID: 170838
• Molecular Formular: C10H16O2
• Molecular Mass: 168.23284
• Monoisotopic Mass: 168.11502975
• SMILES: C1(CC[C@H](C=C1)C(=C)C)(CO)O
• Canonical SMILES: OCC1(O)CC[C@H](C=C1)C(=C)C
• InChI: InChI=1S/C10H16O2/c1-8(2)9-3-5-10(12,7-11)6-4-9/h3,5,9,11-12H,1,4,6-7H2,2H3/t9-,10?/m0/s1
• InChIKey: ZENWKJRXARYCGC-RGURZIINSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4R)-1-(hydroxymethyl)-4-(prop-1-en-2-yl)cyclohex-2-en-1-ol
• IUPAC Traditional name: (4R)-1-(hydroxymethyl)-4-(prop-1-en-2-yl)cyclohex-2-en-1-ol
• Synonyms: (4R)-1-Hydroxy-4-(1-methylethenyl)-2-cyclohexene-1-methanol

Database IDs

• CAS Number: 1276016-63-7
• PubChem SID: 164226748
• PubChem CID: 14263533

CALCULATED PROPERTIES

• Acid pKa: 13.570173
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.979307
• LogD (pH = 7.4): 0.9793067
• Log P: 0.979307
• Molar Refractivity: 49.8957 cm^3
• Polarizability: 19.173914 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate
• Apperance: Colourless Oil

DETAILS

Toronto Research Chemicals - H947820

Intermediate in the preparation of THC derivatives.