[2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]-4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]butyl] 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate

C40H42O12 — CID 163020945

About [2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]-4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]butyl] 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate

[2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]-4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]butyl] 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate (PubChem CID 163020945) has the molecular formula C40H42O12 and a molecular weight of 714.76 g/mol. Its IUPAC name is [2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]-4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]butyl] 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]-4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]butyl] 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
• PubChem CID: 163020945
• Molecular Formula: C40H42O12
• Molecular Weight: 714.76 g/mol
• Exact Mass: 714.27
• IUPAC Name: [2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]-4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]butyl] 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
• SMILES: COc1ccc(C=CC(=O)OCC(Cc2ccc(O)c(OC)c2)C(COC(=O)C=Cc2ccc(O)c(OC)c2)Cc2ccc(O)c(OC)c2)cc1O
• InChI: InChI=1S/C40H42O12/c1-47-35-14-8-25(19-34(35)44)9-15-39(45)51-23-29(17-27-6-12-32(42)37(21-27)49-3)30(18-28-7-13-33(43)38(22-28)50-4)24-52-40(46)16-10-26-5-11-31(41)36(20-26)48-2/h5-16,19-22,29-30,41-44H,17-18,23-24H2,1-4H3
• InChIKey: RTNUEOWWYJKBJT-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 170.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	714.76
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]-4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]butyl] 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate?

The IUPAC name of [2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]-4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]butyl] 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate (CID 163020945) is [2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]-4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]butyl] 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate.

What is the SMILES notation for [2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]-4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]butyl] 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate?

The canonical SMILES for [2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]-4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]butyl] 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate is COc1ccc(C=CC(=O)OCC(Cc2ccc(O)c(OC)c2)C(COC(=O)C=Cc2ccc(O)c(OC)c2)Cc2ccc(O)c(OC)c2)cc1O.

What is the InChIKey of [2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]-4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]butyl] 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate?

The InChIKey is RTNUEOWWYJKBJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H42O12/c1-47-35-14-8-25(19-34(35)44)9-15-39(45)51-23-29(17-27-6-12-32(42)37(21-27)49-3)30(18-28-7-13-33(43)38(22-28)50-4)24-52-40(46)16-10-26-5-11-31(41)36(20-26)48-2/h5-16,19-22,29-30,41-44H,17-18,23-24H2,1-4H3.

What are the key properties of [2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]-4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]butyl] 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate?

[2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]-4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]butyl] 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate has a molecular weight of 714.76 g/mol, XLogP of 6.07, 17 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]-4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]butyl] 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 163020945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).