[2,5-bis(4-hydroxy-3,5-dimethoxyphenyl)-4-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxolan-3-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate

C40H40O13 — CID 142740984

About [2,5-bis(4-hydroxy-3,5-dimethoxyphenyl)-4-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxolan-3-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate

[2,5-bis(4-hydroxy-3,5-dimethoxyphenyl)-4-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxolan-3-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate (PubChem CID 142740984) has the molecular formula C40H40O13 and a molecular weight of 728.75 g/mol. Its IUPAC name is [2,5-bis(4-hydroxy-3,5-dimethoxyphenyl)-4-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxolan-3-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [2,5-bis(4-hydroxy-3,5-dimethoxyphenyl)-4-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxolan-3-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
• PubChem CID: 142740984
• Molecular Formula: C40H40O13
• Molecular Weight: 728.75 g/mol
• Exact Mass: 728.25
• IUPAC Name: [2,5-bis(4-hydroxy-3,5-dimethoxyphenyl)-4-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxolan-3-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
• SMILES: COc1cc(C2OC(c3cc(OC)c(O)c(OC)c3)C(COC(=O)C=Cc3ccc(O)cc3)C2COC(=O)C=Cc2ccc(O)cc2)cc(OC)c1O
• InChI: InChI=1S/C40H40O13/c1-47-31-17-25(18-32(48-2)37(31)45)39-29(21-51-35(43)15-9-23-5-11-27(41)12-6-23)30(22-52-36(44)16-10-24-7-13-28(42)14-8-24)40(53-39)26-19-33(49-3)38(46)34(20-26)50-4/h5-20,29-30,39-42,45-46H,21-22H2,1-4H3
• InChIKey: LASLZOJFAVBIPC-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 179.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	728.75
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2,5-bis(4-hydroxy-3,5-dimethoxyphenyl)-4-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxolan-3-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate?

The IUPAC name of [2,5-bis(4-hydroxy-3,5-dimethoxyphenyl)-4-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxolan-3-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate (CID 142740984) is [2,5-bis(4-hydroxy-3,5-dimethoxyphenyl)-4-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxolan-3-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate.

What is the SMILES notation for [2,5-bis(4-hydroxy-3,5-dimethoxyphenyl)-4-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxolan-3-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate?

The canonical SMILES for [2,5-bis(4-hydroxy-3,5-dimethoxyphenyl)-4-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxolan-3-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate is COc1cc(C2OC(c3cc(OC)c(O)c(OC)c3)C(COC(=O)C=Cc3ccc(O)cc3)C2COC(=O)C=Cc2ccc(O)cc2)cc(OC)c1O.

What is the InChIKey of [2,5-bis(4-hydroxy-3,5-dimethoxyphenyl)-4-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxolan-3-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate?

The InChIKey is LASLZOJFAVBIPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H40O13/c1-47-31-17-25(18-32(48-2)37(31)45)39-29(21-51-35(43)15-9-23-5-11-27(41)12-6-23)30(22-52-36(44)16-10-24-7-13-28(42)14-8-24)40(53-39)26-19-33(49-3)38(46)34(20-26)50-4/h5-20,29-30,39-42,45-46H,21-22H2,1-4H3.

What are the key properties of [2,5-bis(4-hydroxy-3,5-dimethoxyphenyl)-4-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxolan-3-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate?

[2,5-bis(4-hydroxy-3,5-dimethoxyphenyl)-4-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxolan-3-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate has a molecular weight of 728.75 g/mol, XLogP of 6.10, 14 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [2,5-bis(4-hydroxy-3,5-dimethoxyphenyl)-4-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxolan-3-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 142740984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).