(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl (2E)-3-(3,4-dimethoxyphenyl)prop-2-enoate

• ChemBase ID: 305461
• Molecular Formular: C26H32O13
• Molecular Mass: 552.52448
• Monoisotopic Mass: 552.18429108
• SMILES: [C@H]12[C@H]([C@@H](OC=C1)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)[C@@]1([C@H]([C@H]2OC(=O)/C=C/c2cc(c(cc2)OC)OC)O1)CO
• Canonical SMILES: OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@@H]3[C@H]2[C@@]2(CO)O[C@H]2[C@H]3OC(=O)/C=C/c2ccc(c(c2)OC)OC)[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C26H32O13/c1-33-14-5-3-12(9-15(14)34-2)4-6-17(29)37-22-13-7-8-35-24(18(13)26(11-28)23(22)39-26)38-25-21(32)20(31)19(30)16(10-27)36-25/h3-9,13,16,18-25,27-28,30-32H,10-11H2,1-2H3/b6-4+/t13-,16-,18-,19-,20+,21-,22+,23+,24+,25+,26-/m1/s1
• InChIKey: UGUWZDBHHDVSKD-JFBQKNIMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0^2,^4]dec-7-en-5-yl (2E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
• IUPAC Traditional name: (1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0^2,^4]dec-7-en-5-yl (2E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
• Synonyms: 6-O-(3'',4''-Dimethoxycinnamoyl)catalpol

Database IDs

• CAS Number: 147714-71-4

CALCULATED PROPERTIES

• Acid pKa: 12.203216
• H Acceptors: 12
• H Donor: 5
• LogD (pH = 5.5): -0.7132555
• LogD (pH = 7.4): -0.71326226
• Log P: -0.7132554
• Molar Refractivity: 129.6856 cm^3
• Polarizability: 52.119785 Å^3
• Polar Surface Area: 186.13 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder