[7-carboxy-3-(4-hydroxy-3,5-dimethoxyphenyl)-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,9-pentaen-11-ylidene]oxidanium

C35H31O15+ — CID 101392830

About [7-carboxy-3-(4-hydroxy-3,5-dimethoxyphenyl)-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,9-pentaen-11-ylidene]oxidanium

[7-carboxy-3-(4-hydroxy-3,5-dimethoxyphenyl)-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,9-pentaen-11-ylidene]oxidanium (PubChem CID 101392830) has the molecular formula C35H31O15+ and a molecular weight of 691.62 g/mol. Its IUPAC name is [7-carboxy-3-(4-hydroxy-3,5-dimethoxyphenyl)-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,9-pentaen-11-ylidene]oxidanium.

Molecular Properties

• Compound Name: [7-carboxy-3-(4-hydroxy-3,5-dimethoxyphenyl)-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,9-pentaen-11-ylidene]oxidanium
• PubChem CID: 101392830
• Molecular Formula: C35H31O15+
• Molecular Weight: 691.62 g/mol
• Exact Mass: 691.17
• IUPAC Name: [7-carboxy-3-(4-hydroxy-3,5-dimethoxyphenyl)-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,9-pentaen-11-ylidene]oxidanium
• SMILES: [H]/[O+]=c1\cc2oc(C(=O)O)cc3c([C@@H]4O[C@H](COC(=O)C=Cc5ccc(O)cc5)[C@@H](O)[C@H](O)[C@H]4O)c(-c4cc(OC)c(O)c(OC)c4)oc(c1)c23
• InChI: InChI=1S/C35H30O15/c1-45-22-9-16(10-23(46-2)29(22)39)33-28(19-13-24(35(43)44)48-20-11-18(37)12-21(49-33)27(19)20)34-32(42)31(41)30(40)25(50-34)14-47-26(38)8-5-15-3-6-17(36)7-4-15/h3-13,25,30-32,34,36,39-42H,14H2,1-2H3,(H,43,44)/p+1/t25-,30-,31+,32-,34+/m1/s1
• InChIKey: YMTGVIYZZZIWLD-YQPSMBDSSA-O
• XLogP: 2.76
• TPSA: 240.12 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	691.62
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

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 [7-carboxy-3-(4-hydroxy-3,5-dimethoxyphenyl)-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,9-pentaen-11-ylidene]oxidanium?

The IUPAC name of [7-carboxy-3-(4-hydroxy-3,5-dimethoxyphenyl)-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,9-pentaen-11-ylidene]oxidanium (CID 101392830) is [7-carboxy-3-(4-hydroxy-3,5-dimethoxyphenyl)-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,9-pentaen-11-ylidene]oxidanium.

What is the SMILES notation for [7-carboxy-3-(4-hydroxy-3,5-dimethoxyphenyl)-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,9-pentaen-11-ylidene]oxidanium?

The canonical SMILES for [7-carboxy-3-(4-hydroxy-3,5-dimethoxyphenyl)-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,9-pentaen-11-ylidene]oxidanium is [H]/[O+]=c1\cc2oc(C(=O)O)cc3c([C@@H]4O[C@H](COC(=O)C=Cc5ccc(O)cc5)[C@@H](O)[C@H](O)[C@H]4O)c(-c4cc(OC)c(O)c(OC)c4)oc(c1)c23.

What is the InChIKey of [7-carboxy-3-(4-hydroxy-3,5-dimethoxyphenyl)-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,9-pentaen-11-ylidene]oxidanium?

The InChIKey is YMTGVIYZZZIWLD-YQPSMBDSSA-O. The full InChI is InChI=1S/C35H30O15/c1-45-22-9-16(10-23(46-2)29(22)39)33-28(19-13-24(35(43)44)48-20-11-18(37)12-21(49-33)27(19)20)34-32(42)31(41)30(40)25(50-34)14-47-26(38)8-5-15-3-6-17(36)7-4-15/h3-13,25,30-32,34,36,39-42H,14H2,1-2H3,(H,43,44)/p+1/t25-,30-,31+,32-,34+/m1/s1.

What are the key properties of [7-carboxy-3-(4-hydroxy-3,5-dimethoxyphenyl)-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,9-pentaen-11-ylidene]oxidanium?

[7-carboxy-3-(4-hydroxy-3,5-dimethoxyphenyl)-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,9-pentaen-11-ylidene]oxidanium has a molecular weight of 691.62 g/mol, XLogP of 2.76, 9 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [7-carboxy-3-(4-hydroxy-3,5-dimethoxyphenyl)-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,9-pentaen-11-ylidene]oxidanium is sourced from PubChem (CID 101392830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).