(2S,13S)-tricyclo[7.3.1.02,7]tridecane-2,13-diol hydrate

• ChemBase ID: 184972
• Molecular Formular: C13H24O3
• Molecular Mass: 228.32786
• Monoisotopic Mass: 228.17254463
• SMILES: [C@@]12(C3[C@H](C(CC1CCCC2)CCC3)O)O.O
• Canonical SMILES: O[C@H]1C2CCCC1[C@]1(C(C2)CCCC1)O.O
• InChI: InChI=1S/C13H22O2.H2O/c14-12-9-4-3-6-11(12)13(15)7-2-1-5-10(13)8-9;/h9-12,14-15H,1-8H2;1H2/t9?,10?,11?,12-,13-;/m0./s1
• InChIKey: WQVKRRFZNBJCJX-RQQPQCMISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,13S)-tricyclo[7.3.1.0^2,^7]tridecane-2,13-diol hydrate
• IUPAC Traditional name: (2S,13S)-tricyclo[7.3.1.0^2,^7]tridecane-2,13-diol hydrate

Database IDs

• PubChem SID: 164240882
• PubChem CID: 16396140

CALCULATED PROPERTIES

• Acid pKa: 14.105884
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.7952347
• LogD (pH = 7.4): 1.7952347
• Log P: 1.7952347
• Molar Refractivity: 59.0208 cm^3
• Polarizability: 23.724583 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: H2O
• Classification: Rare Derivatives of Natural Compounds