[(2R,3R)-4-[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxyphenoxy)-3,4-dihydro-2H-chromen-6-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate

C43H34O18 — CID 100942948

About [(2R,3R)-4-[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxyphenoxy)-3,4-dihydro-2H-chromen-6-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate

[(2R,3R)-4-[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxyphenoxy)-3,4-dihydro-2H-chromen-6-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate (PubChem CID 100942948) has the molecular formula C43H34O18 and a molecular weight of 838.73 g/mol. Its IUPAC name is [(2R,3R)-4-[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxyphenoxy)-3,4-dihydro-2H-chromen-6-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate.

Molecular Properties

• Compound Name: [(2R,3R)-4-[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxyphenoxy)-3,4-dihydro-2H-chromen-6-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
• PubChem CID: 100942948
• Molecular Formula: C43H34O18
• Molecular Weight: 838.73 g/mol
• Exact Mass: 838.17
• IUPAC Name: [(2R,3R)-4-[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxyphenoxy)-3,4-dihydro-2H-chromen-6-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
• SMILES: O=C(O[C@@H]1C(c2c(O)cc3c(c2O)C[C@@H](Oc2cc(O)c(O)c(O)c2)[C@@H](c2ccc(O)c(O)c2)O3)c2c(O)cc(O)cc2O[C@@H]1c1ccc(O)cc1)c1cc(O)c(O)c(O)c1
• InChI: InChI=1S/C43H34O18/c44-19-4-1-16(2-5-19)41-42(61-43(57)18-8-27(50)38(55)28(51)9-18)36(34-25(48)10-20(45)11-32(34)60-41)35-26(49)15-31-22(37(35)54)14-33(58-21-12-29(52)39(56)30(53)13-21)40(59-31)17-3-6-23(46)24(47)7-17/h1-13,15,33,36,40-42,44-56H,14H2/t33-,36?,40-,41-,42-/m1/s1
• InChIKey: UYVJOUVSFNTHDN-KUYAJPSGSA-N
• XLogP: 5.47
• TPSA: 316.98 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 18
• Rotatable Bonds: 7
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	838.73
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	18

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 [(2R,3R)-4-[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxyphenoxy)-3,4-dihydro-2H-chromen-6-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate?

The IUPAC name of [(2R,3R)-4-[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxyphenoxy)-3,4-dihydro-2H-chromen-6-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate (CID 100942948) is [(2R,3R)-4-[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxyphenoxy)-3,4-dihydro-2H-chromen-6-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate.

What is the SMILES notation for [(2R,3R)-4-[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxyphenoxy)-3,4-dihydro-2H-chromen-6-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate?

The canonical SMILES for [(2R,3R)-4-[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxyphenoxy)-3,4-dihydro-2H-chromen-6-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate is O=C(O[C@@H]1C(c2c(O)cc3c(c2O)C[C@@H](Oc2cc(O)c(O)c(O)c2)[C@@H](c2ccc(O)c(O)c2)O3)c2c(O)cc(O)cc2O[C@@H]1c1ccc(O)cc1)c1cc(O)c(O)c(O)c1.

What is the InChIKey of [(2R,3R)-4-[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxyphenoxy)-3,4-dihydro-2H-chromen-6-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate?

The InChIKey is UYVJOUVSFNTHDN-KUYAJPSGSA-N. The full InChI is InChI=1S/C43H34O18/c44-19-4-1-16(2-5-19)41-42(61-43(57)18-8-27(50)38(55)28(51)9-18)36(34-25(48)10-20(45)11-32(34)60-41)35-26(49)15-31-22(37(35)54)14-33(58-21-12-29(52)39(56)30(53)13-21)40(59-31)17-3-6-23(46)24(47)7-17/h1-13,15,33,36,40-42,44-56H,14H2/t33-,36?,40-,41-,42-/m1/s1.

What are the key properties of [(2R,3R)-4-[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxyphenoxy)-3,4-dihydro-2H-chromen-6-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate?

[(2R,3R)-4-[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxyphenoxy)-3,4-dihydro-2H-chromen-6-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate has a molecular weight of 838.73 g/mol, XLogP of 5.47, 7 rotatable bonds, 13 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R)-4-[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxyphenoxy)-3,4-dihydro-2H-chromen-6-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate is sourced from PubChem (CID 100942948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).