[8-[8-[5,7-dihydroxy-8-methyl-3-(3,4,5-trihydroxybenzoyl)oxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-2-(3,4-dihydroxyphenyl)-4-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-methyl-3,4-dihydro-2H-chromen-8-yl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate

C76H62O34 — CID 58122584

About [8-[8-[5,7-dihydroxy-8-methyl-3-(3,4,5-trihydroxybenzoyl)oxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-2-(3,4-dihydroxyphenyl)-4-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-methyl-3,4-dihydro-2H-chromen-8-yl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate

[8-[8-[5,7-dihydroxy-8-methyl-3-(3,4,5-trihydroxybenzoyl)oxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-2-(3,4-dihydroxyphenyl)-4-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-methyl-3,4-dihydro-2H-chromen-8-yl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate (PubChem CID 58122584) has the molecular formula C76H62O34 and a molecular weight of 1519.30 g/mol. Its IUPAC name is [8-[8-[5,7-dihydroxy-8-methyl-3-(3,4,5-trihydroxybenzoyl)oxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-2-(3,4-dihydroxyphenyl)-4-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-methyl-3,4-dihydro-2H-chromen-8-yl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate.

Molecular Properties

• Compound Name: [8-[8-[5,7-dihydroxy-8-methyl-3-(3,4,5-trihydroxybenzoyl)oxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-2-(3,4-dihydroxyphenyl)-4-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-methyl-3,4-dihydro-2H-chromen-8-yl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
• PubChem CID: 58122584
• Molecular Formula: C76H62O34
• Molecular Weight: 1519.30 g/mol
• Exact Mass: 1518.31
• IUPAC Name: [8-[8-[5,7-dihydroxy-8-methyl-3-(3,4,5-trihydroxybenzoyl)oxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-2-(3,4-dihydroxyphenyl)-4-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-methyl-3,4-dihydro-2H-chromen-8-yl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
• SMILES: Cc1c(O)cc(O)c2c1OC(c1cc(O)c(O)c(O)c1)C(OC(=O)c1cc(O)c(O)c(O)c1)C2c1c(O)cc(O)c2c1OC(c1cc(O)c(O)c(O)c1)C(O)C2c1c(O)cc(O)c2c1OC(c1ccc(O)c(O)c1)C(OC(=O)c1cc(O)c(O)c(O)c1)C2c1c(O)cc(O)c2c1OC(c1ccc(O)c(O)c1)C(O)C2C
• InChI: InChI=1S/C76H62O34/c1-21-31(79)17-35(83)52-57(74(110-76(104)28-15-47(95)63(101)48(96)16-28)69(105-65(21)52)26-11-43(91)61(99)44(92)12-26)54-39(87)19-36(84)50-56(64(102)67(107-71(50)54)25-9-41(89)60(98)42(90)10-25)51-37(85)20-40(88)55-58(53-38(86)18-34(82)49-22(2)59(97)66(106-70(49)53)23-3-5-29(77)32(80)7-23)73(109-75(103)27-13-45(93)62(100)46(94)14-27)68(108-72(51)55)24-4-6-30(78)33(81)8-24/h3-20,22,56-59,64,66-69,73-74,77-102H,1-2H3
• InChIKey: VXLXTFSXRFXJPV-UHFFFAOYSA-N
• XLogP: 8.14
• TPSA: 615.50 Ų
• H-Bond Donors: 26
• H-Bond Acceptors: 34
• Rotatable Bonds: 11
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1519.30
LogP ≤ 5	8.14
H-Bond Donors ≤ 5	26
H-Bond Acceptors ≤ 10	34

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 [8-[8-[5,7-dihydroxy-8-methyl-3-(3,4,5-trihydroxybenzoyl)oxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-2-(3,4-dihydroxyphenyl)-4-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-methyl-3,4-dihydro-2H-chromen-8-yl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate?

The IUPAC name of [8-[8-[5,7-dihydroxy-8-methyl-3-(3,4,5-trihydroxybenzoyl)oxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-2-(3,4-dihydroxyphenyl)-4-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-methyl-3,4-dihydro-2H-chromen-8-yl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate (CID 58122584) is [8-[8-[5,7-dihydroxy-8-methyl-3-(3,4,5-trihydroxybenzoyl)oxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-2-(3,4-dihydroxyphenyl)-4-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-methyl-3,4-dihydro-2H-chromen-8-yl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate.

What is the SMILES notation for [8-[8-[5,7-dihydroxy-8-methyl-3-(3,4,5-trihydroxybenzoyl)oxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-2-(3,4-dihydroxyphenyl)-4-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-methyl-3,4-dihydro-2H-chromen-8-yl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate?

The canonical SMILES for [8-[8-[5,7-dihydroxy-8-methyl-3-(3,4,5-trihydroxybenzoyl)oxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-2-(3,4-dihydroxyphenyl)-4-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-methyl-3,4-dihydro-2H-chromen-8-yl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate is Cc1c(O)cc(O)c2c1OC(c1cc(O)c(O)c(O)c1)C(OC(=O)c1cc(O)c(O)c(O)c1)C2c1c(O)cc(O)c2c1OC(c1cc(O)c(O)c(O)c1)C(O)C2c1c(O)cc(O)c2c1OC(c1ccc(O)c(O)c1)C(OC(=O)c1cc(O)c(O)c(O)c1)C2c1c(O)cc(O)c2c1OC(c1ccc(O)c(O)c1)C(O)C2C.

What is the InChIKey of [8-[8-[5,7-dihydroxy-8-methyl-3-(3,4,5-trihydroxybenzoyl)oxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-2-(3,4-dihydroxyphenyl)-4-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-methyl-3,4-dihydro-2H-chromen-8-yl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate?

The InChIKey is VXLXTFSXRFXJPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H62O34/c1-21-31(79)17-35(83)52-57(74(110-76(104)28-15-47(95)63(101)48(96)16-28)69(105-65(21)52)26-11-43(91)61(99)44(92)12-26)54-39(87)19-36(84)50-56(64(102)67(107-71(50)54)25-9-41(89)60(98)42(90)10-25)51-37(85)20-40(88)55-58(53-38(86)18-34(82)49-22(2)59(97)66(106-70(49)53)23-3-5-29(77)32(80)7-23)73(109-75(103)27-13-45(93)62(100)46(94)14-27)68(108-72(51)55)24-4-6-30(78)33(81)8-24/h3-20,22,56-59,64,66-69,73-74,77-102H,1-2H3.

What are the key properties of [8-[8-[5,7-dihydroxy-8-methyl-3-(3,4,5-trihydroxybenzoyl)oxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-2-(3,4-dihydroxyphenyl)-4-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-methyl-3,4-dihydro-2H-chromen-8-yl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate?

[8-[8-[5,7-dihydroxy-8-methyl-3-(3,4,5-trihydroxybenzoyl)oxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-2-(3,4-dihydroxyphenyl)-4-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-methyl-3,4-dihydro-2H-chromen-8-yl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate has a molecular weight of 1519.30 g/mol, XLogP of 8.14, 11 rotatable bonds, 26 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for [8-[8-[5,7-dihydroxy-8-methyl-3-(3,4,5-trihydroxybenzoyl)oxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-2-(3,4-dihydroxyphenyl)-4-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-methyl-3,4-dihydro-2H-chromen-8-yl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate is sourced from PubChem (CID 58122584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).