2-(3,4-dihydroxyphenyl)-6,8-bis[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol

C45H38O18 — CID 22889021

About 2-(3,4-dihydroxyphenyl)-6,8-bis[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol

2-(3,4-dihydroxyphenyl)-6,8-bis[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol (PubChem CID 22889021) has the molecular formula C45H38O18 and a molecular weight of 866.78 g/mol. Its IUPAC name is 2-(3,4-dihydroxyphenyl)-6,8-bis[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol.

Molecular Properties

• Compound Name: 2-(3,4-dihydroxyphenyl)-6,8-bis[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol
• PubChem CID: 22889021
• Molecular Formula: C45H38O18
• Molecular Weight: 866.78 g/mol
• Exact Mass: 866.21
• IUPAC Name: 2-(3,4-dihydroxyphenyl)-6,8-bis[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol
• SMILES: Oc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)C(O)C2c1c(O)c2c(c(C3c4c(O)cc(O)cc4OC(c4ccc(O)c(O)c4)C3O)c1O)OC(c1ccc(O)c(O)c1)C(O)C2
• InChI: InChI=1S/C45H38O18/c46-18-10-27(54)32-30(12-18)61-43(16-2-5-22(49)25(52)8-16)40(59)34(32)36-38(57)20-14-29(56)42(15-1-4-21(48)24(51)7-15)63-45(20)37(39(36)58)35-33-28(55)11-19(47)13-31(33)62-44(41(35)60)17-3-6-23(50)26(53)9-17/h1-13,29,34-35,40-44,46-60H,14H2
• InChIKey: IKTZKPJUCZXHLC-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 331.14 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 18
• Rotatable Bonds: 5
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	866.78
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	15
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 2-(3,4-dihydroxyphenyl)-6,8-bis[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol?

The IUPAC name of 2-(3,4-dihydroxyphenyl)-6,8-bis[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol (CID 22889021) is 2-(3,4-dihydroxyphenyl)-6,8-bis[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol.

What is the SMILES notation for 2-(3,4-dihydroxyphenyl)-6,8-bis[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol?

The canonical SMILES for 2-(3,4-dihydroxyphenyl)-6,8-bis[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol is Oc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)C(O)C2c1c(O)c2c(c(C3c4c(O)cc(O)cc4OC(c4ccc(O)c(O)c4)C3O)c1O)OC(c1ccc(O)c(O)c1)C(O)C2.

What is the InChIKey of 2-(3,4-dihydroxyphenyl)-6,8-bis[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol?

The InChIKey is IKTZKPJUCZXHLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H38O18/c46-18-10-27(54)32-30(12-18)61-43(16-2-5-22(49)25(52)8-16)40(59)34(32)36-38(57)20-14-29(56)42(15-1-4-21(48)24(51)7-15)63-45(20)37(39(36)58)35-33-28(55)11-19(47)13-31(33)62-44(41(35)60)17-3-6-23(50)26(53)9-17/h1-13,29,34-35,40-44,46-60H,14H2.

What are the key properties of 2-(3,4-dihydroxyphenyl)-6,8-bis[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol?

2-(3,4-dihydroxyphenyl)-6,8-bis[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol has a molecular weight of 866.78 g/mol, XLogP of 4.44, 5 rotatable bonds, 15 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,4-dihydroxyphenyl)-6,8-bis[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol is sourced from PubChem (CID 22889021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).