[1-[[6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-7-oxochromen-3-yl]oxy-3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]methoxy]-3-(4-hydroxyphenyl)prop-2-enylidene]oxidanium

C35H35O17+ — CID 163196015

About [1-[[6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-7-oxochromen-3-yl]oxy-3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]methoxy]-3-(4-hydroxyphenyl)prop-2-enylidene]oxidanium

[1-[[6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-7-oxochromen-3-yl]oxy-3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]methoxy]-3-(4-hydroxyphenyl)prop-2-enylidene]oxidanium (PubChem CID 163196015) has the molecular formula C35H35O17+ and a molecular weight of 727.65 g/mol. Its IUPAC name is [1-[[6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-7-oxochromen-3-yl]oxy-3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]methoxy]-3-(4-hydroxyphenyl)prop-2-enylidene]oxidanium.

Molecular Properties

• Compound Name: [1-[[6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-7-oxochromen-3-yl]oxy-3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]methoxy]-3-(4-hydroxyphenyl)prop-2-enylidene]oxidanium
• PubChem CID: 163196015
• Molecular Formula: C35H35O17+
• Molecular Weight: 727.65 g/mol
• Exact Mass: 727.19
• IUPAC Name: [1-[[6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-7-oxochromen-3-yl]oxy-3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]methoxy]-3-(4-hydroxyphenyl)prop-2-enylidene]oxidanium
• SMILES: [H]/[O+]=C(\C=Cc1ccc(O)cc1)OCC1OC(Oc2cc3c(O)cc(=O)cc-3oc2-c2ccc(O)c(O)c2)C(OC2OCC(O)C(O)C2O)C(O)C1O
• InChI: InChI=1S/C35H34O17/c36-17-5-1-15(2-6-17)3-8-27(42)47-14-26-29(44)30(45)33(52-34-31(46)28(43)23(41)13-48-34)35(51-26)50-25-12-19-21(39)10-18(37)11-24(19)49-32(25)16-4-7-20(38)22(40)9-16/h1-12,23,26,28-31,33-36,38-41,43-46H,13-14H2/p+1
• InChIKey: LODAXRLTBOQHOG-UHFFFAOYSA-O
• XLogP: 0.12
• TPSA: 279.83 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 16
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	727.65
LogP ≤ 5	0.12
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	16

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 [1-[[6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-7-oxochromen-3-yl]oxy-3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]methoxy]-3-(4-hydroxyphenyl)prop-2-enylidene]oxidanium?

The IUPAC name of [1-[[6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-7-oxochromen-3-yl]oxy-3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]methoxy]-3-(4-hydroxyphenyl)prop-2-enylidene]oxidanium (CID 163196015) is [1-[[6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-7-oxochromen-3-yl]oxy-3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]methoxy]-3-(4-hydroxyphenyl)prop-2-enylidene]oxidanium.

What is the SMILES notation for [1-[[6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-7-oxochromen-3-yl]oxy-3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]methoxy]-3-(4-hydroxyphenyl)prop-2-enylidene]oxidanium?

The canonical SMILES for [1-[[6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-7-oxochromen-3-yl]oxy-3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]methoxy]-3-(4-hydroxyphenyl)prop-2-enylidene]oxidanium is [H]/[O+]=C(\C=Cc1ccc(O)cc1)OCC1OC(Oc2cc3c(O)cc(=O)cc-3oc2-c2ccc(O)c(O)c2)C(OC2OCC(O)C(O)C2O)C(O)C1O.

What is the InChIKey of [1-[[6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-7-oxochromen-3-yl]oxy-3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]methoxy]-3-(4-hydroxyphenyl)prop-2-enylidene]oxidanium?

The InChIKey is LODAXRLTBOQHOG-UHFFFAOYSA-O. The full InChI is InChI=1S/C35H34O17/c36-17-5-1-15(2-6-17)3-8-27(42)47-14-26-29(44)30(45)33(52-34-31(46)28(43)23(41)13-48-34)35(51-26)50-25-12-19-21(39)10-18(37)11-24(19)49-32(25)16-4-7-20(38)22(40)9-16/h1-12,23,26,28-31,33-36,38-41,43-46H,13-14H2/p+1.

What are the key properties of [1-[[6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-7-oxochromen-3-yl]oxy-3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]methoxy]-3-(4-hydroxyphenyl)prop-2-enylidene]oxidanium?

[1-[[6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-7-oxochromen-3-yl]oxy-3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]methoxy]-3-(4-hydroxyphenyl)prop-2-enylidene]oxidanium has a molecular weight of 727.65 g/mol, XLogP of 0.12, 9 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-7-oxochromen-3-yl]oxy-3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]methoxy]-3-(4-hydroxyphenyl)prop-2-enylidene]oxidanium is sourced from PubChem (CID 163196015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).