[6-[3-(3,4-dimethoxybenzoyl)-2,4,6-trihydroxyphenyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] 3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enoate

C31H32O15 — CID 162892858

About [6-[3-(3,4-dimethoxybenzoyl)-2,4,6-trihydroxyphenyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] 3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enoate

[6-[3-(3,4-dimethoxybenzoyl)-2,4,6-trihydroxyphenyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] 3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enoate (PubChem CID 162892858) has the molecular formula C31H32O15 and a molecular weight of 644.58 g/mol. Its IUPAC name is [6-[3-(3,4-dimethoxybenzoyl)-2,4,6-trihydroxyphenyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] 3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [6-[3-(3,4-dimethoxybenzoyl)-2,4,6-trihydroxyphenyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] 3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enoate
• PubChem CID: 162892858
• Molecular Formula: C31H32O15
• Molecular Weight: 644.58 g/mol
• Exact Mass: 644.17
• IUPAC Name: [6-[3-(3,4-dimethoxybenzoyl)-2,4,6-trihydroxyphenyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] 3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enoate
• SMILES: COc1ccc(C(=O)c2c(O)cc(O)c(C3OC(CO)C(OC(=O)C=Cc4cc(O)c(O)c(OC)c4)C(O)C3O)c2O)cc1OC
• InChI: InChI=1S/C31H32O15/c1-42-18-6-5-14(10-19(18)43-2)25(37)23-15(33)11-16(34)24(27(23)39)31-29(41)28(40)30(21(12-32)45-31)46-22(36)7-4-13-8-17(35)26(38)20(9-13)44-3/h4-11,21,28-35,38-41H,12H2,1-3H3
• InChIKey: BGJBKQGLLFXZSS-UHFFFAOYSA-N
• XLogP: 1.25
• TPSA: 242.13 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	644.58
LogP ≤ 5	1.25
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [6-[3-(3,4-dimethoxybenzoyl)-2,4,6-trihydroxyphenyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] 3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enoate?

The IUPAC name of [6-[3-(3,4-dimethoxybenzoyl)-2,4,6-trihydroxyphenyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] 3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enoate (CID 162892858) is [6-[3-(3,4-dimethoxybenzoyl)-2,4,6-trihydroxyphenyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] 3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enoate.

What is the SMILES notation for [6-[3-(3,4-dimethoxybenzoyl)-2,4,6-trihydroxyphenyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] 3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enoate?

The canonical SMILES for [6-[3-(3,4-dimethoxybenzoyl)-2,4,6-trihydroxyphenyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] 3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enoate is COc1ccc(C(=O)c2c(O)cc(O)c(C3OC(CO)C(OC(=O)C=Cc4cc(O)c(O)c(OC)c4)C(O)C3O)c2O)cc1OC.

What is the InChIKey of [6-[3-(3,4-dimethoxybenzoyl)-2,4,6-trihydroxyphenyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] 3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enoate?

The InChIKey is BGJBKQGLLFXZSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32O15/c1-42-18-6-5-14(10-19(18)43-2)25(37)23-15(33)11-16(34)24(27(23)39)31-29(41)28(40)30(21(12-32)45-31)46-22(36)7-4-13-8-17(35)26(38)20(9-13)44-3/h4-11,21,28-35,38-41H,12H2,1-3H3.

What are the key properties of [6-[3-(3,4-dimethoxybenzoyl)-2,4,6-trihydroxyphenyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] 3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enoate?

[6-[3-(3,4-dimethoxybenzoyl)-2,4,6-trihydroxyphenyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] 3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enoate has a molecular weight of 644.58 g/mol, XLogP of 1.25, 10 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[3-(3,4-dimethoxybenzoyl)-2,4,6-trihydroxyphenyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] 3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 162892858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).