[3-(4-hydroxyphenyl)-1-[[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-oxochromen-3-yl]oxyoxan-2-yl]methoxy]prop-2-enylidene]oxidanium

C31H29O13+ — CID 163191760

About [3-(4-hydroxyphenyl)-1-[[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-oxochromen-3-yl]oxyoxan-2-yl]methoxy]prop-2-enylidene]oxidanium

[3-(4-hydroxyphenyl)-1-[[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-oxochromen-3-yl]oxyoxan-2-yl]methoxy]prop-2-enylidene]oxidanium (PubChem CID 163191760) has the molecular formula C31H29O13+ and a molecular weight of 609.56 g/mol. Its IUPAC name is [3-(4-hydroxyphenyl)-1-[[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-oxochromen-3-yl]oxyoxan-2-yl]methoxy]prop-2-enylidene]oxidanium.

Molecular Properties

• Compound Name: [3-(4-hydroxyphenyl)-1-[[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-oxochromen-3-yl]oxyoxan-2-yl]methoxy]prop-2-enylidene]oxidanium
• PubChem CID: 163191760
• Molecular Formula: C31H29O13+
• Molecular Weight: 609.56 g/mol
• Exact Mass: 609.16
• IUPAC Name: [3-(4-hydroxyphenyl)-1-[[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-oxochromen-3-yl]oxyoxan-2-yl]methoxy]prop-2-enylidene]oxidanium
• SMILES: [H]/[O+]=C(\C=Cc1ccc(O)cc1)OC[C@H]1OC(Oc2cc3c(O)cc(=O)cc-3oc2-c2ccc(O)c(OC)c2)[C@H](O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C31H28O13/c1-40-23-10-16(5-8-20(23)34)30-24(13-19-21(35)11-18(33)12-22(19)42-30)43-31-29(39)28(38)27(37)25(44-31)14-41-26(36)9-4-15-2-6-17(32)7-3-15/h2-13,25,27-29,31-32,34-35,37-39H,14H2,1H3/p+1/t25-,27-,28+,29-,31?/m1/s1
• InChIKey: SHSFFNDBPKAVJH-RJBRRTDCSA-O
• XLogP: 1.96
• TPSA: 209.91 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	609.56
LogP ≤ 5	1.96
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'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-(4-hydroxyphenyl)-1-[[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-oxochromen-3-yl]oxyoxan-2-yl]methoxy]prop-2-enylidene]oxidanium?

The IUPAC name of [3-(4-hydroxyphenyl)-1-[[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-oxochromen-3-yl]oxyoxan-2-yl]methoxy]prop-2-enylidene]oxidanium (CID 163191760) is [3-(4-hydroxyphenyl)-1-[[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-oxochromen-3-yl]oxyoxan-2-yl]methoxy]prop-2-enylidene]oxidanium.

What is the SMILES notation for [3-(4-hydroxyphenyl)-1-[[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-oxochromen-3-yl]oxyoxan-2-yl]methoxy]prop-2-enylidene]oxidanium?

The canonical SMILES for [3-(4-hydroxyphenyl)-1-[[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-oxochromen-3-yl]oxyoxan-2-yl]methoxy]prop-2-enylidene]oxidanium is [H]/[O+]=C(\C=Cc1ccc(O)cc1)OC[C@H]1OC(Oc2cc3c(O)cc(=O)cc-3oc2-c2ccc(O)c(OC)c2)[C@H](O)[C@@H](O)[C@@H]1O.

What is the InChIKey of [3-(4-hydroxyphenyl)-1-[[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-oxochromen-3-yl]oxyoxan-2-yl]methoxy]prop-2-enylidene]oxidanium?

The InChIKey is SHSFFNDBPKAVJH-RJBRRTDCSA-O. The full InChI is InChI=1S/C31H28O13/c1-40-23-10-16(5-8-20(23)34)30-24(13-19-21(35)11-18(33)12-22(19)42-30)43-31-29(39)28(38)27(37)25(44-31)14-41-26(36)9-4-15-2-6-17(32)7-3-15/h2-13,25,27-29,31-32,34-35,37-39H,14H2,1H3/p+1/t25-,27-,28+,29-,31?/m1/s1.

What are the key properties of [3-(4-hydroxyphenyl)-1-[[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-oxochromen-3-yl]oxyoxan-2-yl]methoxy]prop-2-enylidene]oxidanium?

[3-(4-hydroxyphenyl)-1-[[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-oxochromen-3-yl]oxyoxan-2-yl]methoxy]prop-2-enylidene]oxidanium has a molecular weight of 609.56 g/mol, XLogP of 1.96, 8 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(4-hydroxyphenyl)-1-[[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-oxochromen-3-yl]oxyoxan-2-yl]methoxy]prop-2-enylidene]oxidanium is sourced from PubChem (CID 163191760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).