7-[(2R,3S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-3-(4-hydroxy-3,5-dimethoxyphenyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,9-pentaen-11-one

C55H48O24 — CID 136728909

About 7-[(2R,3S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-3-(4-hydroxy-3,5-dimethoxyphenyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,9-pentaen-11-one

7-[(2R,3S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-3-(4-hydroxy-3,5-dimethoxyphenyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,9-pentaen-11-one (PubChem CID 136728909) has the molecular formula C55H48O24 and a molecular weight of 1092.96 g/mol. Its IUPAC name is 7-[(2R,3S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-3-(4-hydroxy-3,5-dimethoxyphenyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,9-pentaen-11-one.

Molecular Properties

• Compound Name: 7-[(2R,3S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-3-(4-hydroxy-3,5-dimethoxyphenyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,9-pentaen-11-one
• PubChem CID: 136728909
• Molecular Formula: C55H48O24
• Molecular Weight: 1092.96 g/mol
• Exact Mass: 1092.25
• IUPAC Name: 7-[(2R,3S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-3-(4-hydroxy-3,5-dimethoxyphenyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,9-pentaen-11-one
• SMILES: COc1cc(-c2oc3cc(=O)cc4oc(-c5c(O)cc(O)c6c5O[C@H](c5ccc(O)c(O)c5)[C@@H](O)C6c5c(O)cc(O)c6c5O[C@H](c5ccc(O)c(O)c5)[C@@H](O)C6)cc(c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c43)cc(OC)c1O
• InChI: InChI=1S/C55H48O24/c1-72-36-9-20(10-37(73-2)44(36)67)51-53(79-55-48(71)47(70)45(68)38(17-56)76-55)23-14-35(74-33-11-21(57)12-34(75-51)39(23)33)40-29(63)16-31(65)42-43(46(69)50(78-54(40)42)19-4-6-25(59)28(62)8-19)41-30(64)15-26(60)22-13-32(66)49(77-52(22)41)18-3-5-24(58)27(61)7-18/h3-12,14-16,32,38,43,45-50,55-56,58-71H,13,17H2,1-2H3/t32-,38+,43?,45+,46-,47-,48+,49+,50+,55-/m0/s1
• InChIKey: INMKSQXMZSFKFX-BOGLGSEKSA-N
• XLogP: 4.08
• TPSA: 402.18 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 24
• Rotatable Bonds: 10
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1092.96
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[(2R,3S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-3-(4-hydroxy-3,5-dimethoxyphenyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,9-pentaen-11-one?

The IUPAC name of 7-[(2R,3S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-3-(4-hydroxy-3,5-dimethoxyphenyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,9-pentaen-11-one (CID 136728909) is 7-[(2R,3S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-3-(4-hydroxy-3,5-dimethoxyphenyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,9-pentaen-11-one.

What is the SMILES notation for 7-[(2R,3S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-3-(4-hydroxy-3,5-dimethoxyphenyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,9-pentaen-11-one?

The canonical SMILES for 7-[(2R,3S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-3-(4-hydroxy-3,5-dimethoxyphenyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,9-pentaen-11-one is COc1cc(-c2oc3cc(=O)cc4oc(-c5c(O)cc(O)c6c5O[C@H](c5ccc(O)c(O)c5)[C@@H](O)C6c5c(O)cc(O)c6c5O[C@H](c5ccc(O)c(O)c5)[C@@H](O)C6)cc(c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c43)cc(OC)c1O.

What is the InChIKey of 7-[(2R,3S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-3-(4-hydroxy-3,5-dimethoxyphenyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,9-pentaen-11-one?

The InChIKey is INMKSQXMZSFKFX-BOGLGSEKSA-N. The full InChI is InChI=1S/C55H48O24/c1-72-36-9-20(10-37(73-2)44(36)67)51-53(79-55-48(71)47(70)45(68)38(17-56)76-55)23-14-35(74-33-11-21(57)12-34(75-51)39(23)33)40-29(63)16-31(65)42-43(46(69)50(78-54(40)42)19-4-6-25(59)28(62)8-19)41-30(64)15-26(60)22-13-32(66)49(77-52(22)41)18-3-5-24(58)27(61)7-18/h3-12,14-16,32,38,43,45-50,55-56,58-71H,13,17H2,1-2H3/t32-,38+,43?,45+,46-,47-,48+,49+,50+,55-/m0/s1.

What are the key properties of 7-[(2R,3S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-3-(4-hydroxy-3,5-dimethoxyphenyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,9-pentaen-11-one?

7-[(2R,3S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-3-(4-hydroxy-3,5-dimethoxyphenyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,9-pentaen-11-one has a molecular weight of 1092.96 g/mol, XLogP of 4.08, 10 rotatable bonds, 15 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(2R,3S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-3-(4-hydroxy-3,5-dimethoxyphenyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,9-pentaen-11-one is sourced from PubChem (CID 136728909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).