(1S)-2-hydroxytricyclo[7.3.1.02,7]tridecan-13-one hydrate

• ChemBase ID: 119031
• Molecular Formular: C13H22O3
• Molecular Mass: 226.31198
• Monoisotopic Mass: 226.15689456
• SMILES: C12([C@H]3C(=O)C(CC1CCCC2)CCC3)O.O
• Canonical SMILES: O=C1C2CCC[C@H]1C1(C(C2)CCCC1)O.O
• InChI: InChI=1S/C13H20O2.H2O/c14-12-9-4-3-6-11(12)13(15)7-2-1-5-10(13)8-9;/h9-11,15H,1-8H2;1H2/t9?,10?,11-,13?;/m1./s1
• InChIKey: WKYWVVLOCIILAS-CTVFUFPXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-2-hydroxytricyclo[7.3.1.0^2,^7]tridecan-13-one hydrate
• IUPAC Traditional name: (1S)-2-hydroxytricyclo[7.3.1.0^2,^7]tridecan-13-one hydrate
• Synonyms: (5S)-4a-hydroxydodecahydro-5,9-methanobenzo[8]annulen-11-one hydrate

Database IDs

• PubChem SID: 162107262
• PubChem CID: 51051764

CALCULATED PROPERTIES

• Acid pKa: 14.167837
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.473113
• LogD (pH = 7.4): 2.473113
• Log P: 2.473113
• Molar Refractivity: 58.1433 cm^3
• Polarizability: 23.178696 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: H2O

DETAILS

InterBioScreen - BB_NC-0190

Isomers