(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-(4-methoxyphenyl)prop-2-enoate

• ChemBase ID: 305462
• Molecular Formular: C25H30O12
• Molecular Mass: 522.4985
• Monoisotopic Mass: 522.1737264
• 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/c2ccc(cc2)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(cc2)OC)[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C25H30O12/c1-32-13-5-2-12(3-6-13)4-7-16(28)35-21-14-8-9-33-23(17(14)25(11-27)22(21)37-25)36-24-20(31)19(30)18(29)15(10-26)34-24/h2-9,14-15,17-24,26-27,29-31H,10-11H2,1H3/b7-4+/t14-,15-,17-,18-,19+,20-,21+,22+,23+,24+,25-/m1/s1
• InChIKey: SYHPDMZDZYFZLU-WEWXOPRLSA-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-(4-methoxyphenyl)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-(4-methoxyphenyl)prop-2-enoate
• Synonyms: 6-O-p-Methoxycinnamoylcatalpol

Database IDs

• CAS Number: 121710-02-9

CALCULATED PROPERTIES

• Acid pKa: 12.203216
• H Acceptors: 11
• H Donor: 5
• LogD (pH = 5.5): -0.55558425
• LogD (pH = 7.4): -0.555591
• Log P: -0.55558413
• Molar Refractivity: 123.2224 cm^3
• Polarizability: 49.561733 Å^3
• Polar Surface Area: 176.9 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder