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

C40H35O16+ — CID 102051217

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

[7-(3,4-dihydroxyphenyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,9-pentaen-11-ylidene]oxidanium (PubChem CID 102051217) has the molecular formula C40H35O16+ and a molecular weight of 771.70 g/mol. Its IUPAC name is [7-(3,4-dihydroxyphenyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-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-(3,4-dihydroxyphenyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,9-pentaen-11-ylidene]oxidanium
• PubChem CID: 102051217
• Molecular Formula: C40H35O16+
• Molecular Weight: 771.70 g/mol
• Exact Mass: 771.19
• IUPAC Name: [7-(3,4-dihydroxyphenyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-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(-c3ccc(O)c(O)c3)cc3c(O[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/C40H34O16/c1-50-29-12-20(13-30(51-2)34(29)46)38-39(23-16-26(19-6-9-24(43)25(44)11-19)53-27-14-22(42)15-28(54-38)33(23)27)56-40-37(49)36(48)35(47)31(55-40)17-52-32(45)10-5-18-3-7-21(41)8-4-18/h3-16,31,35-37,40-41,43-44,46-49H,17H2,1-2H3/p+1/t31-,35-,36+,37-,40+/m1/s1
• InChIKey: MTSHRMQAVHWSLH-KWQIMPIASA-O
• XLogP: 3.80
• TPSA: 252.51 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	771.70
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

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 [7-(3,4-dihydroxyphenyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-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-(3,4-dihydroxyphenyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,9-pentaen-11-ylidene]oxidanium (CID 102051217) is [7-(3,4-dihydroxyphenyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-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-(3,4-dihydroxyphenyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-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-(3,4-dihydroxyphenyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-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(-c3ccc(O)c(O)c3)cc3c(O[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-(3,4-dihydroxyphenyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,9-pentaen-11-ylidene]oxidanium?

The InChIKey is MTSHRMQAVHWSLH-KWQIMPIASA-O. The full InChI is InChI=1S/C40H34O16/c1-50-29-12-20(13-30(51-2)34(29)46)38-39(23-16-26(19-6-9-24(43)25(44)11-19)53-27-14-22(42)15-28(54-38)33(23)27)56-40-37(49)36(48)35(47)31(55-40)17-52-32(45)10-5-18-3-7-21(41)8-4-18/h3-16,31,35-37,40-41,43-44,46-49H,17H2,1-2H3/p+1/t31-,35-,36+,37-,40+/m1/s1.

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

[7-(3,4-dihydroxyphenyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-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 771.70 g/mol, XLogP of 3.80, 10 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [7-(3,4-dihydroxyphenyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-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 102051217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).