[(3S,6S)-6-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-4H-chromen-7-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2R)-2-{[(tert-butoxy)carbonyl]amino}propanoate

• ChemBase ID: 183705
• Molecular Formular: C31H35NO13
• Molecular Mass: 629.6085
• Monoisotopic Mass: 629.21084019
• SMILES: c1(c(=O)c2c(oc1)cc(O[C@H]1C(C([C@@H](C(O1)COC(=O)[C@H](NC(=O)OC(C)(C)C)C)O)O)O)cc2)c1cc2c(OCCO2)cc1
• Canonical SMILES: O=C(OC(C)(C)C)N[C@@H](C(=O)OCC1O[C@@H](Oc2ccc3c(c2)occ(c3=O)c2ccc3c(c2)OCCO3)C(C([C@@H]1O)O)O)C
• InChI: InChI=1S/C31H35NO13/c1-15(32-30(38)45-31(2,3)4)28(37)42-14-23-25(34)26(35)27(36)29(44-23)43-17-6-7-18-21(12-17)41-13-19(24(18)33)16-5-8-20-22(11-16)40-10-9-39-20/h5-8,11-13,15,23,25-27,29,34-36H,9-10,14H2,1-4H3,(H,32,38)/t15-,23?,25-,26?,27?,29-/m1/s1
• InChIKey: IQPQUCSPCDSVLE-WYPSIKCXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3S,6S)-6-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-4H-chromen-7-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2R)-2-{[(tert-butoxy)carbonyl]amino}propanoate
• IUPAC Traditional name: [(3S,6S)-6-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxochromen-7-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2R)-2-[(tert-butoxycarbonyl)amino]propanoate

Database IDs

• PubChem SID: 164239615
• PubChem CID: 25088386

CALCULATED PROPERTIES

• Acid pKa: 12.119932
• H Acceptors: 11
• H Donor: 4
• LogD (pH = 5.5): 1.8569245
• LogD (pH = 7.4): 1.8569165
• Log P: 1.8569247
• Molar Refractivity: 152.701 cm^3
• Polarizability: 60.757675 Å^3
• Polar Surface Area: 188.54 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds