prop-2-en-1-yl N-[(4R,5S)-2,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl]carbamate

• ChemBase ID: 159699
• Molecular Formular: C16H27NO12
• Molecular Mass: 425.38508
• Monoisotopic Mass: 425.15332531
• SMILES: [C@H]1([C@@H](C([C@@H](OC1CO)O[C@H]1[C@@H](C(C(OC1CO)O)NC(=O)OCC=C)O)O)O)O
• Canonical SMILES: C=CCOC(=O)NC1C(O)OC([C@H]([C@@H]1O)O[C@@H]1OC(CO)[C@@H]([C@@H](C1O)O)O)CO
• InChI: InChI=1S/C16H27NO12/c1-2-3-26-16(25)17-8-10(21)13(7(5-19)27-14(8)24)29-15-12(23)11(22)9(20)6(4-18)28-15/h2,6-15,18-24H,1,3-5H2,(H,17,25)/t6?,7?,8?,9-,10+,11-,12?,13+,14?,15-/m0/s1
• InChIKey: BYVZAAFFTWSDID-FCXCNZGJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: prop-2-en-1-yl N-[(4R,5S)-2,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl]carbamate
• IUPAC Traditional name: prop-2-en-1-yl N-[(4R,5S)-2,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl]carbamate
• Synonyms: 2-Deoxy-4-O-β-D-galactopyranosyl-2-[[(2-propenyloxy)carbonyl]amino]-D-glucose; N-Allyloxycarbonyl-β-lactosamine

Database IDs

• CAS Number: 209977-55-9
• PubChem SID: 162253834
• PubChem CID: 46780127

CALCULATED PROPERTIES

• Acid pKa: 11.580158
• H Acceptors: 11
• H Donor: 8
• LogD (pH = 5.5): -3.6408694
• LogD (pH = 7.4): -3.6408978
• Log P: -3.6408691
• Molar Refractivity: 90.2243 cm^3
• Polarizability: 37.337433 Å^3
• Polar Surface Area: 207.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false