(5r,7s)-5,7-dimethyl-2-(1,2,3,4,5-pentahydroxypentyl)-1,3-diazatricyclo[3.3.1.13,7]decan-6-one

• ChemBase ID: 191471
• Molecular Formular: C15H26N2O6
• Molecular Mass: 330.37674
• Monoisotopic Mass: 330.17908656
• SMILES: [C@]12(C(=O)[C@@]3(CN([C@H](N(C3)C1)C(C(C(C(O)CO)O)O)O)C2)C)C
• Canonical SMILES: OCC(C(C(C([C@@H]1N2C[C@]3(CN1C[C@@](C2)(C3=O)C)C)O)O)O)O
• InChI: InChI=1S/C15H26N2O6/c1-14-4-16-6-15(2,13(14)23)7-17(5-14)12(16)11(22)10(21)9(20)8(19)3-18/h8-12,18-22H,3-7H2,1-2H3/t8?,9?,10?,11?,12-,14-,15+
• InChIKey: RNZZLJJRTGHUGN-ZMXXWKHZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5r,7s)-5,7-dimethyl-2-(1,2,3,4,5-pentahydroxypentyl)-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-one
• IUPAC Traditional name: (5r,7s)-5,7-dimethyl-2-(1,2,3,4,5-pentahydroxypentyl)-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-one

Database IDs

• PubChem SID: 164247381
• PubChem CID: 2836702

CALCULATED PROPERTIES

• Polarizability: 32.524628 Å^3
• Polar Surface Area: 124.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 12.5420265
• H Acceptors: 8
• H Donor: 5
• LogD (pH = 5.5): -2.276009
• LogD (pH = 7.4): -2.0245407
• Log P: -2.0201733
• Molar Refractivity: 80.5403 cm^3

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds