[2-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 3,4,5-trihydroxybenzoate

C22H22O13 — CID 73077078

About [2-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 3,4,5-trihydroxybenzoate

[2-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 3,4,5-trihydroxybenzoate (PubChem CID 73077078) has the molecular formula C22H22O13 and a molecular weight of 494.41 g/mol. Its IUPAC name is [2-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 3,4,5-trihydroxybenzoate.

Molecular Properties

• Compound Name: [2-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 3,4,5-trihydroxybenzoate
• PubChem CID: 73077078
• Molecular Formula: C22H22O13
• Molecular Weight: 494.41 g/mol
• Exact Mass: 494.11
• IUPAC Name: [2-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 3,4,5-trihydroxybenzoate
• SMILES: O=C(C=Cc1ccc(O)c(O)c1)OC1OC(CO)C(O)C(OC(=O)c2cc(O)c(O)c(O)c2)C1O
• InChI: InChI=1S/C22H22O13/c23-8-15-18(30)20(35-21(32)10-6-13(26)17(29)14(27)7-10)19(31)22(33-15)34-16(28)4-2-9-1-3-11(24)12(25)5-9/h1-7,15,18-20,22-27,29-31H,8H2
• InChIKey: SBBBRSIXPCDQAG-UHFFFAOYSA-N
• XLogP: -0.56
• TPSA: 223.67 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	494.41
LogP ≤ 5	-0.56
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

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 [2-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 3,4,5-trihydroxybenzoate?

The IUPAC name of [2-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 3,4,5-trihydroxybenzoate (CID 73077078) is [2-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 3,4,5-trihydroxybenzoate.

What is the SMILES notation for [2-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 3,4,5-trihydroxybenzoate?

The canonical SMILES for [2-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 3,4,5-trihydroxybenzoate is O=C(C=Cc1ccc(O)c(O)c1)OC1OC(CO)C(O)C(OC(=O)c2cc(O)c(O)c(O)c2)C1O.

What is the InChIKey of [2-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 3,4,5-trihydroxybenzoate?

The InChIKey is SBBBRSIXPCDQAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O13/c23-8-15-18(30)20(35-21(32)10-6-13(26)17(29)14(27)7-10)19(31)22(33-15)34-16(28)4-2-9-1-3-11(24)12(25)5-9/h1-7,15,18-20,22-27,29-31H,8H2.

What are the key properties of [2-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 3,4,5-trihydroxybenzoate?

[2-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 3,4,5-trihydroxybenzoate has a molecular weight of 494.41 g/mol, XLogP of -0.56, 6 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 3,4,5-trihydroxybenzoate is sourced from PubChem (CID 73077078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).