3-[3-hydroxy-4-[1-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]propan-2-yl]oxyphenyl]propyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

C39H40O13 — CID 78381120

About 3-[3-hydroxy-4-[1-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]propan-2-yl]oxyphenyl]propyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

3-[3-hydroxy-4-[1-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]propan-2-yl]oxyphenyl]propyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (PubChem CID 78381120) has the molecular formula C39H40O13 and a molecular weight of 716.74 g/mol. Its IUPAC name is 3-[3-hydroxy-4-[1-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]propan-2-yl]oxyphenyl]propyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: 3-[3-hydroxy-4-[1-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]propan-2-yl]oxyphenyl]propyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
• PubChem CID: 78381120
• Molecular Formula: C39H40O13
• Molecular Weight: 716.74 g/mol
• Exact Mass: 716.25
• IUPAC Name: 3-[3-hydroxy-4-[1-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]propan-2-yl]oxyphenyl]propyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
• SMILES: COc1cc(C=CC(=O)OCCCc2ccc(OC(COC(=O)C=Cc3ccc(O)c(OC)c3)C(O)c3ccc(O)c(OC)c3)c(O)c2)ccc1O
• InChI: InChI=1S/C39H40O13/c1-47-33-20-25(6-12-28(33)40)9-16-37(44)50-18-4-5-24-8-15-32(31(43)19-24)52-36(39(46)27-11-14-30(42)35(22-27)49-3)23-51-38(45)17-10-26-7-13-29(41)34(21-26)48-2/h6-17,19-22,36,39-43,46H,4-5,18,23H2,1-3H3
• InChIKey: GSGRJWMOIKUHLN-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 190.67 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	716.74
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-hydroxy-4-[1-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]propan-2-yl]oxyphenyl]propyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?

The IUPAC name of 3-[3-hydroxy-4-[1-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]propan-2-yl]oxyphenyl]propyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (CID 78381120) is 3-[3-hydroxy-4-[1-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]propan-2-yl]oxyphenyl]propyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate.

What is the SMILES notation for 3-[3-hydroxy-4-[1-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]propan-2-yl]oxyphenyl]propyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?

The canonical SMILES for 3-[3-hydroxy-4-[1-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]propan-2-yl]oxyphenyl]propyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is COc1cc(C=CC(=O)OCCCc2ccc(OC(COC(=O)C=Cc3ccc(O)c(OC)c3)C(O)c3ccc(O)c(OC)c3)c(O)c2)ccc1O.

What is the InChIKey of 3-[3-hydroxy-4-[1-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]propan-2-yl]oxyphenyl]propyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?

The InChIKey is GSGRJWMOIKUHLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40O13/c1-47-33-20-25(6-12-28(33)40)9-16-37(44)50-18-4-5-24-8-15-32(31(43)19-24)52-36(39(46)27-11-14-30(42)35(22-27)49-3)23-51-38(45)17-10-26-7-13-29(41)34(21-26)48-2/h6-17,19-22,36,39-43,46H,4-5,18,23H2,1-3H3.

What are the key properties of 3-[3-hydroxy-4-[1-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]propan-2-yl]oxyphenyl]propyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?

3-[3-hydroxy-4-[1-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]propan-2-yl]oxyphenyl]propyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate has a molecular weight of 716.74 g/mol, XLogP of 5.46, 17 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-hydroxy-4-[1-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]propan-2-yl]oxyphenyl]propyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 78381120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).