[3,4,5-trihydroxy-6-[5-hydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxochromen-6-yl]-6-(hydroxymethyl)-3-methoxyoxan-4-yl]oxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate

C38H40O16 — CID 163023553

About [3,4,5-trihydroxy-6-[5-hydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxochromen-6-yl]-6-(hydroxymethyl)-3-methoxyoxan-4-yl]oxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate

[3,4,5-trihydroxy-6-[5-hydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxochromen-6-yl]-6-(hydroxymethyl)-3-methoxyoxan-4-yl]oxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate (PubChem CID 163023553) has the molecular formula C38H40O16 and a molecular weight of 752.72 g/mol. Its IUPAC name is [3,4,5-trihydroxy-6-[5-hydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxochromen-6-yl]-6-(hydroxymethyl)-3-methoxyoxan-4-yl]oxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [3,4,5-trihydroxy-6-[5-hydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxochromen-6-yl]-6-(hydroxymethyl)-3-methoxyoxan-4-yl]oxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
• PubChem CID: 163023553
• Molecular Formula: C38H40O16
• Molecular Weight: 752.72 g/mol
• Exact Mass: 752.23
• IUPAC Name: [3,4,5-trihydroxy-6-[5-hydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxochromen-6-yl]-6-(hydroxymethyl)-3-methoxyoxan-4-yl]oxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
• SMILES: COc1cc2oc(-c3ccc(O)cc3)cc(=O)c2c(O)c1C1OC(CO)C(O)C(C2OC(COC(=O)C=Cc3ccc(O)cc3)C(O)C(O)C2O)C1OC
• InChI: InChI=1S/C38H40O16/c1-49-23-14-24-28(21(42)13-22(52-24)18-6-10-20(41)11-7-18)33(46)29(23)38-37(50-2)30(31(44)25(15-39)53-38)36-35(48)34(47)32(45)26(54-36)16-51-27(43)12-5-17-3-8-19(40)9-4-17/h3-14,25-26,30-32,34-41,44-48H,15-16H2,1-2H3
• InChIKey: PCXKSCYBRQOTEA-UHFFFAOYSA-N
• XLogP: 1.12
• TPSA: 255.27 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	752.72
LogP ≤ 5	1.12
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3,4,5-trihydroxy-6-[5-hydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxochromen-6-yl]-6-(hydroxymethyl)-3-methoxyoxan-4-yl]oxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate?

The IUPAC name of [3,4,5-trihydroxy-6-[5-hydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxochromen-6-yl]-6-(hydroxymethyl)-3-methoxyoxan-4-yl]oxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate (CID 163023553) is [3,4,5-trihydroxy-6-[5-hydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxochromen-6-yl]-6-(hydroxymethyl)-3-methoxyoxan-4-yl]oxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate.

What is the SMILES notation for [3,4,5-trihydroxy-6-[5-hydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxochromen-6-yl]-6-(hydroxymethyl)-3-methoxyoxan-4-yl]oxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate?

The canonical SMILES for [3,4,5-trihydroxy-6-[5-hydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxochromen-6-yl]-6-(hydroxymethyl)-3-methoxyoxan-4-yl]oxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate is COc1cc2oc(-c3ccc(O)cc3)cc(=O)c2c(O)c1C1OC(CO)C(O)C(C2OC(COC(=O)C=Cc3ccc(O)cc3)C(O)C(O)C2O)C1OC.

What is the InChIKey of [3,4,5-trihydroxy-6-[5-hydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxochromen-6-yl]-6-(hydroxymethyl)-3-methoxyoxan-4-yl]oxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate?

The InChIKey is PCXKSCYBRQOTEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40O16/c1-49-23-14-24-28(21(42)13-22(52-24)18-6-10-20(41)11-7-18)33(46)29(23)38-37(50-2)30(31(44)25(15-39)53-38)36-35(48)34(47)32(45)26(54-36)16-51-27(43)12-5-17-3-8-19(40)9-4-17/h3-14,25-26,30-32,34-41,44-48H,15-16H2,1-2H3.

What are the key properties of [3,4,5-trihydroxy-6-[5-hydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxochromen-6-yl]-6-(hydroxymethyl)-3-methoxyoxan-4-yl]oxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate?

[3,4,5-trihydroxy-6-[5-hydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxochromen-6-yl]-6-(hydroxymethyl)-3-methoxyoxan-4-yl]oxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate has a molecular weight of 752.72 g/mol, XLogP of 1.12, 10 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [3,4,5-trihydroxy-6-[5-hydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxochromen-6-yl]-6-(hydroxymethyl)-3-methoxyoxan-4-yl]oxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 163023553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).