(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-phenylprop-2-enoate

• ChemBase ID: 305445
• Molecular Formular: C24H28O11
• Molecular Mass: 492.47252
• Monoisotopic Mass: 492.16316172
• 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/c2ccccc2)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/c2ccccc2)[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C24H28O11/c25-10-14-17(28)18(29)19(30)23(32-14)34-22-16-13(8-9-31-22)20(21-24(16,11-26)35-21)33-15(27)7-6-12-4-2-1-3-5-12/h1-9,13-14,16-23,25-26,28-30H,10-11H2/b7-6+/t13-,14-,16-,17-,18+,19-,20+,21+,22+,23+,24-/m1/s1
• InChIKey: BSYHSWKTXMTFNF-NTLZGZQOSA-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-phenylprop-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-phenylprop-2-enoate
• Synonyms: 6-O-Cinnamoylcatalpol

Database IDs

• CAS Number: 136807-41-5

CALCULATED PROPERTIES

• Acid pKa: 12.203216
• H Acceptors: 10
• H Donor: 5
• LogD (pH = 5.5): -0.39791298
• LogD (pH = 7.4): -0.3979197
• Log P: -0.3979129
• Molar Refractivity: 116.7592 cm^3
• Polarizability: 47.00722 Å^3
• Polar Surface Area: 167.67 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 95.0