[6-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2H-chromen-3-yl]oxy]-3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate

C36H38O19 — CID 163124599

About [6-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2H-chromen-3-yl]oxy]-3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate

[6-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2H-chromen-3-yl]oxy]-3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate (PubChem CID 163124599) has the molecular formula C36H38O19 and a molecular weight of 774.68 g/mol. Its IUPAC name is [6-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2H-chromen-3-yl]oxy]-3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [6-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2H-chromen-3-yl]oxy]-3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate
• PubChem CID: 163124599
• Molecular Formula: C36H38O19
• Molecular Weight: 774.68 g/mol
• Exact Mass: 774.20
• IUPAC Name: [6-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2H-chromen-3-yl]oxy]-3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate
• SMILES: O=C(C=Cc1ccc(O)c(O)c1)OCC1OC(OC2=Cc3c(O)cc(O)cc3OC2c2ccc(O)c(O)c2)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O
• InChI: InChI=1S/C36H38O19/c37-12-25-28(45)30(47)32(49)35(53-25)55-34-31(48)29(46)26(13-50-27(44)6-2-14-1-4-18(39)21(42)7-14)54-36(34)52-24-11-17-20(41)9-16(38)10-23(17)51-33(24)15-3-5-19(40)22(43)8-15/h1-11,25-26,28-43,45-49H,12-13H2
• InChIKey: CUJOJIZGHXOXPE-UHFFFAOYSA-N
• XLogP: -0.70
• TPSA: 315.21 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 19
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	774.68
LogP ≤ 5	-0.70
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [6-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2H-chromen-3-yl]oxy]-3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate?

The IUPAC name of [6-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2H-chromen-3-yl]oxy]-3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate (CID 163124599) is [6-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2H-chromen-3-yl]oxy]-3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate.

What is the SMILES notation for [6-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2H-chromen-3-yl]oxy]-3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate?

The canonical SMILES for [6-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2H-chromen-3-yl]oxy]-3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate is O=C(C=Cc1ccc(O)c(O)c1)OCC1OC(OC2=Cc3c(O)cc(O)cc3OC2c2ccc(O)c(O)c2)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O.

What is the InChIKey of [6-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2H-chromen-3-yl]oxy]-3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate?

The InChIKey is CUJOJIZGHXOXPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38O19/c37-12-25-28(45)30(47)32(49)35(53-25)55-34-31(48)29(46)26(13-50-27(44)6-2-14-1-4-18(39)21(42)7-14)54-36(34)52-24-11-17-20(41)9-16(38)10-23(17)51-33(24)15-3-5-19(40)22(43)8-15/h1-11,25-26,28-43,45-49H,12-13H2.

What are the key properties of [6-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2H-chromen-3-yl]oxy]-3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate?

[6-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2H-chromen-3-yl]oxy]-3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate has a molecular weight of 774.68 g/mol, XLogP of -0.70, 10 rotatable bonds, 12 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2H-chromen-3-yl]oxy]-3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 163124599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).