2-{[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl]oxy}-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxane-3,4,5-triol

• ChemBase ID: 130052
• Molecular Formular: C27H34O16
• Molecular Mass: 614.54926
• Monoisotopic Mass: 614.18468501
• SMILES: Oc1c(O)cc(cc1O)C1Oc2cc(O)cc(O)c2CC1OC1OC(C(O)C(O)C1O)COC1C(O)C(C(C(O1)C)O)O
• Canonical SMILES: Oc1cc(O)c2c(c1)OC(C(C2)OC1OC(COC2OC(C)C(C(C2O)O)O)C(C(C1O)O)O)c1cc(O)c(c(c1)O)O
• InChI: InChI=1S/C27H34O16/c1-8-18(32)21(35)23(37)26(40-8)39-7-17-20(34)22(36)24(38)27(43-17)42-16-6-11-12(29)4-10(28)5-15(11)41-25(16)9-2-13(30)19(33)14(31)3-9/h2-5,8,16-18,20-38H,6-7H2,1H3
• InChIKey: PMQKTVVTKAAZHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl]oxy}-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxane-3,4,5-triol
• IUPAC Traditional name: 2-{[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl]oxy}-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxane-3,4,5-triol
• Synonyms: Delphinidin-3-rutinoside; Delphinidin 3-O-rutinoside; Delphinidin-3-glucorhamnoside; Tulipanin

Database IDs

• CAS Number: 15674-58-5
• PubChem SID: 162224337
• PubChem CID: 5492231; 71308288
• Wikipedia Title: Tulipanin

CALCULATED PROPERTIES

• Acid pKa: 8.727959
• H Acceptors: 16
• H Donor: 11
• LogD (pH = 5.5): -1.0034747
• LogD (pH = 7.4): -1.0231746
• Log P: -1.0032196
• Molar Refractivity: 139.2635 cm^3
• Polarizability: 55.956097 Å^3
• Polar Surface Area: 268.68 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false