4-[2-[2-[(2Z,4E)-1,6-dihydroxyhepta-2,4-dien-4-yl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-8-yl]propan-2-yl]-2-(3,4-dihydroxyphenyl)-8-[2-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]propan-2-yl]-3,4-dihydro-2H-chromene-3,5,7-triol

C52H56O17 — CID 142873824

About 4-[2-[2-[(2Z,4E)-1,6-dihydroxyhepta-2,4-dien-4-yl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-8-yl]propan-2-yl]-2-(3,4-dihydroxyphenyl)-8-[2-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]propan-2-yl]-3,4-dihydro-2H-chromene-3,5,7-triol

4-[2-[2-[(2Z,4E)-1,6-dihydroxyhepta-2,4-dien-4-yl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-8-yl]propan-2-yl]-2-(3,4-dihydroxyphenyl)-8-[2-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]propan-2-yl]-3,4-dihydro-2H-chromene-3,5,7-triol (PubChem CID 142873824) has the molecular formula C52H56O17 and a molecular weight of 953.00 g/mol. Its IUPAC name is 4-[2-[2-[(2Z,4E)-1,6-dihydroxyhepta-2,4-dien-4-yl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-8-yl]propan-2-yl]-2-(3,4-dihydroxyphenyl)-8-[2-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]propan-2-yl]-3,4-dihydro-2H-chromene-3,5,7-triol.

Molecular Properties

• Compound Name: 4-[2-[2-[(2Z,4E)-1,6-dihydroxyhepta-2,4-dien-4-yl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-8-yl]propan-2-yl]-2-(3,4-dihydroxyphenyl)-8-[2-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]propan-2-yl]-3,4-dihydro-2H-chromene-3,5,7-triol
• PubChem CID: 142873824
• Molecular Formula: C52H56O17
• Molecular Weight: 953.00 g/mol
• Exact Mass: 952.35
• IUPAC Name: 4-[2-[2-[(2Z,4E)-1,6-dihydroxyhepta-2,4-dien-4-yl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-8-yl]propan-2-yl]-2-(3,4-dihydroxyphenyl)-8-[2-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]propan-2-yl]-3,4-dihydro-2H-chromene-3,5,7-triol
• SMILES: CC(O)/C=C(\C=C/CO)C1CCc2c(O)cc(O)c(C(C)(C)C3c4c(O)cc(O)c(C(C)(C)C5c6c(O)cc(O)cc6OC(c6ccc(O)c(O)c6)C5O)c4OC(c4ccc(O)c(O)c4)C3O)c2O1
• InChI: InChI=1S/C52H56O17/c1-22(54)15-23(7-6-14-53)37-13-10-27-30(58)20-35(63)41(49(27)67-37)51(2,3)44-40-34(62)21-36(64)42(50(40)69-48(46(44)66)25-9-12-29(57)32(60)17-25)52(4,5)43-39-33(61)18-26(55)19-38(39)68-47(45(43)65)24-8-11-28(56)31(59)16-24/h6-9,11-12,15-22,37,43-48,53-66H,10,13-14H2,1-5H3/b7-6-,23-15+
• InChIKey: ZWDUXCLECVUOAO-XNRAKZLFSA-N
• XLogP: 6.40
• TPSA: 310.91 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 17
• Rotatable Bonds: 10
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	953.00
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[(2Z,4E)-1,6-dihydroxyhepta-2,4-dien-4-yl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-8-yl]propan-2-yl]-2-(3,4-dihydroxyphenyl)-8-[2-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]propan-2-yl]-3,4-dihydro-2H-chromene-3,5,7-triol?

The IUPAC name of 4-[2-[2-[(2Z,4E)-1,6-dihydroxyhepta-2,4-dien-4-yl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-8-yl]propan-2-yl]-2-(3,4-dihydroxyphenyl)-8-[2-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]propan-2-yl]-3,4-dihydro-2H-chromene-3,5,7-triol (CID 142873824) is 4-[2-[2-[(2Z,4E)-1,6-dihydroxyhepta-2,4-dien-4-yl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-8-yl]propan-2-yl]-2-(3,4-dihydroxyphenyl)-8-[2-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]propan-2-yl]-3,4-dihydro-2H-chromene-3,5,7-triol.

What is the SMILES notation for 4-[2-[2-[(2Z,4E)-1,6-dihydroxyhepta-2,4-dien-4-yl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-8-yl]propan-2-yl]-2-(3,4-dihydroxyphenyl)-8-[2-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]propan-2-yl]-3,4-dihydro-2H-chromene-3,5,7-triol?

The canonical SMILES for 4-[2-[2-[(2Z,4E)-1,6-dihydroxyhepta-2,4-dien-4-yl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-8-yl]propan-2-yl]-2-(3,4-dihydroxyphenyl)-8-[2-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]propan-2-yl]-3,4-dihydro-2H-chromene-3,5,7-triol is CC(O)/C=C(\C=C/CO)C1CCc2c(O)cc(O)c(C(C)(C)C3c4c(O)cc(O)c(C(C)(C)C5c6c(O)cc(O)cc6OC(c6ccc(O)c(O)c6)C5O)c4OC(c4ccc(O)c(O)c4)C3O)c2O1.

What is the InChIKey of 4-[2-[2-[(2Z,4E)-1,6-dihydroxyhepta-2,4-dien-4-yl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-8-yl]propan-2-yl]-2-(3,4-dihydroxyphenyl)-8-[2-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]propan-2-yl]-3,4-dihydro-2H-chromene-3,5,7-triol?

The InChIKey is ZWDUXCLECVUOAO-XNRAKZLFSA-N. The full InChI is InChI=1S/C52H56O17/c1-22(54)15-23(7-6-14-53)37-13-10-27-30(58)20-35(63)41(49(27)67-37)51(2,3)44-40-34(62)21-36(64)42(50(40)69-48(46(44)66)25-9-12-29(57)32(60)17-25)52(4,5)43-39-33(61)18-26(55)19-38(39)68-47(45(43)65)24-8-11-28(56)31(59)16-24/h6-9,11-12,15-22,37,43-48,53-66H,10,13-14H2,1-5H3/b7-6-,23-15+.

What are the key properties of 4-[2-[2-[(2Z,4E)-1,6-dihydroxyhepta-2,4-dien-4-yl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-8-yl]propan-2-yl]-2-(3,4-dihydroxyphenyl)-8-[2-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]propan-2-yl]-3,4-dihydro-2H-chromene-3,5,7-triol?

4-[2-[2-[(2Z,4E)-1,6-dihydroxyhepta-2,4-dien-4-yl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-8-yl]propan-2-yl]-2-(3,4-dihydroxyphenyl)-8-[2-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]propan-2-yl]-3,4-dihydro-2H-chromene-3,5,7-triol has a molecular weight of 953.00 g/mol, XLogP of 6.40, 10 rotatable bonds, 14 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2-[(2Z,4E)-1,6-dihydroxyhepta-2,4-dien-4-yl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-8-yl]propan-2-yl]-2-(3,4-dihydroxyphenyl)-8-[2-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]propan-2-yl]-3,4-dihydro-2H-chromene-3,5,7-triol is sourced from PubChem (CID 142873824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).