(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-hydroxyphenyl)prop-2-enoate

• ChemBase ID: 305297
• Molecular Formular: C24H28O12
• Molecular Mass: 508.47192
• Monoisotopic Mass: 508.15807634
• 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)O)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)O)[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C24H28O12/c25-9-14-17(29)18(30)19(31)23(33-14)35-22-16-13(7-8-32-22)20(21-24(16,10-26)36-21)34-15(28)6-3-11-1-4-12(27)5-2-11/h1-8,13-14,16-23,25-27,29-31H,9-10H2/b6-3+/t13-,14-,16-,17-,18+,19-,20+,21+,22+,23+,24-/m1/s1
• InChIKey: SKNVKBJSSSJNCI-UIBFFPKISA-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-hydroxyphenyl)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-hydroxyphenyl)prop-2-enoate
• Synonyms: Specioside

Database IDs

• CAS Number: 72514-90-0

CALCULATED PROPERTIES

• Acid pKa: 9.397917
• H Acceptors: 11
• H Donor: 6
• LogD (pH = 5.5): -0.70153284
• LogD (pH = 7.4): -0.70579463
• Log P: -0.70147824
• Molar Refractivity: 118.7401 cm^3
• Polarizability: 47.674507 Å^3
• Polar Surface Area: 187.9 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder