(1S,9S)-10,16-dioxatetracyclo[7.6.1.01,11.04,9]hexadecan-11-ol hydrate

• ChemBase ID: 188554
• Molecular Formular: C14H24O4
• Molecular Mass: 256.33796
• Monoisotopic Mass: 256.16745925
• SMILES: [C@@]123OC4([C@@](O1)(CCC2CCCC3)CCCC4)O.O
• Canonical SMILES: OC12CCCC[C@@]32CCC2[C@](O1)(O3)CCCC2.O
• InChI: InChI=1S/C14H22O3.H2O/c15-14-9-4-3-7-12(14)10-6-11-5-1-2-8-13(11,16-12)17-14;/h11,15H,1-10H2;1H2/t11?,12-,13-,14?;/m0./s1
• InChIKey: RBJKTQKADYQDKW-YQSIAGQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9S)-10,16-dioxatetracyclo[7.6.1.0^1,^1^1.0^4,^9]hexadecan-11-ol hydrate
• IUPAC Traditional name: (1S,9S)-10,16-dioxatetracyclo[7.6.1.0^1,^1^1.0^4,^9]hexadecan-11-ol hydrate

Database IDs

• PubChem SID: 164244464
• PubChem CID: 16397131

CALCULATED PROPERTIES

• Acid pKa: 10.918264
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1185443
• LogD (pH = 7.4): 3.1184144
• Log P: 3.118546
• Molar Refractivity: 63.3335 cm^3
• Polarizability: 25.617025 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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