[3-(3,4-dihydroxyphenyl)-1-[[3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)-7-oxo-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxyoxan-2-yl]methoxy]prop-2-enylidene]oxidanium

C36H37O18+ — CID 163196034

About [3-(3,4-dihydroxyphenyl)-1-[[3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)-7-oxo-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxyoxan-2-yl]methoxy]prop-2-enylidene]oxidanium

[3-(3,4-dihydroxyphenyl)-1-[[3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)-7-oxo-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxyoxan-2-yl]methoxy]prop-2-enylidene]oxidanium (PubChem CID 163196034) has the molecular formula C36H37O18+ and a molecular weight of 757.67 g/mol. Its IUPAC name is [3-(3,4-dihydroxyphenyl)-1-[[3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)-7-oxo-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxyoxan-2-yl]methoxy]prop-2-enylidene]oxidanium.

Molecular Properties

• Compound Name: [3-(3,4-dihydroxyphenyl)-1-[[3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)-7-oxo-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxyoxan-2-yl]methoxy]prop-2-enylidene]oxidanium
• PubChem CID: 163196034
• Molecular Formula: C36H37O18+
• Molecular Weight: 757.67 g/mol
• Exact Mass: 757.20
• IUPAC Name: [3-(3,4-dihydroxyphenyl)-1-[[3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)-7-oxo-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxyoxan-2-yl]methoxy]prop-2-enylidene]oxidanium
• SMILES: [H]/[O+]=C(\C=Cc1ccc(O)c(O)c1)OCC1OC(Oc2cc3c(OC4OC(CO)C(O)C(O)C4O)cc(=O)cc-3oc2-c2ccc(O)cc2)C(O)C(O)C1O
• InChI: InChI=1S/C36H36O18/c37-13-25-28(43)30(45)32(47)35(53-25)51-23-11-18(39)10-22-19(23)12-24(34(50-22)16-3-5-17(38)6-4-16)52-36-33(48)31(46)29(44)26(54-36)14-49-27(42)8-2-15-1-7-20(40)21(41)9-15/h1-12,25-26,28-33,35-38,40-41,43-48H,13-14H2/p+1
• InChIKey: NRFLCPJGFJZXGU-UHFFFAOYSA-O
• XLogP: -0.87
• TPSA: 300.06 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 17
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	757.67
LogP ≤ 5	-0.87
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-(3,4-dihydroxyphenyl)-1-[[3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)-7-oxo-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxyoxan-2-yl]methoxy]prop-2-enylidene]oxidanium?

The IUPAC name of [3-(3,4-dihydroxyphenyl)-1-[[3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)-7-oxo-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxyoxan-2-yl]methoxy]prop-2-enylidene]oxidanium (CID 163196034) is [3-(3,4-dihydroxyphenyl)-1-[[3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)-7-oxo-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxyoxan-2-yl]methoxy]prop-2-enylidene]oxidanium.

What is the SMILES notation for [3-(3,4-dihydroxyphenyl)-1-[[3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)-7-oxo-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxyoxan-2-yl]methoxy]prop-2-enylidene]oxidanium?

The canonical SMILES for [3-(3,4-dihydroxyphenyl)-1-[[3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)-7-oxo-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxyoxan-2-yl]methoxy]prop-2-enylidene]oxidanium is [H]/[O+]=C(\C=Cc1ccc(O)c(O)c1)OCC1OC(Oc2cc3c(OC4OC(CO)C(O)C(O)C4O)cc(=O)cc-3oc2-c2ccc(O)cc2)C(O)C(O)C1O.

What is the InChIKey of [3-(3,4-dihydroxyphenyl)-1-[[3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)-7-oxo-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxyoxan-2-yl]methoxy]prop-2-enylidene]oxidanium?

The InChIKey is NRFLCPJGFJZXGU-UHFFFAOYSA-O. The full InChI is InChI=1S/C36H36O18/c37-13-25-28(43)30(45)32(47)35(53-25)51-23-11-18(39)10-22-19(23)12-24(34(50-22)16-3-5-17(38)6-4-16)52-36-33(48)31(46)29(44)26(54-36)14-49-27(42)8-2-15-1-7-20(40)21(41)9-15/h1-12,25-26,28-33,35-38,40-41,43-48H,13-14H2/p+1.

What are the key properties of [3-(3,4-dihydroxyphenyl)-1-[[3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)-7-oxo-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxyoxan-2-yl]methoxy]prop-2-enylidene]oxidanium?

[3-(3,4-dihydroxyphenyl)-1-[[3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)-7-oxo-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxyoxan-2-yl]methoxy]prop-2-enylidene]oxidanium has a molecular weight of 757.67 g/mol, XLogP of -0.87, 10 rotatable bonds, 10 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(3,4-dihydroxyphenyl)-1-[[3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)-7-oxo-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxyoxan-2-yl]methoxy]prop-2-enylidene]oxidanium is sourced from PubChem (CID 163196034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).