[6-[2-(3,4-dihydroxyphenyl)-2-hydroxyethoxy]-4,5-dihydroxy-2-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate

C28H34O16 — CID 75111194

About [6-[2-(3,4-dihydroxyphenyl)-2-hydroxyethoxy]-4,5-dihydroxy-2-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate

[6-[2-(3,4-dihydroxyphenyl)-2-hydroxyethoxy]-4,5-dihydroxy-2-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate (PubChem CID 75111194) has the molecular formula C28H34O16 and a molecular weight of 626.56 g/mol. Its IUPAC name is [6-[2-(3,4-dihydroxyphenyl)-2-hydroxyethoxy]-4,5-dihydroxy-2-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [6-[2-(3,4-dihydroxyphenyl)-2-hydroxyethoxy]-4,5-dihydroxy-2-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
• PubChem CID: 75111194
• Molecular Formula: C28H34O16
• Molecular Weight: 626.56 g/mol
• Exact Mass: 626.18
• IUPAC Name: [6-[2-(3,4-dihydroxyphenyl)-2-hydroxyethoxy]-4,5-dihydroxy-2-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
• SMILES: O=C(C=Cc1ccc(O)c(O)c1)OC1C(COC2OCC(O)C(O)C2O)OC(OCC(O)c2ccc(O)c(O)c2)C(O)C1O
• InChI: InChI=1S/C28H34O16/c29-14-4-1-12(7-16(14)31)2-6-21(35)44-26-20(11-42-27-24(38)22(36)19(34)10-40-27)43-28(25(39)23(26)37)41-9-18(33)13-3-5-15(30)17(32)8-13/h1-8,18-20,22-34,36-39H,9-11H2
• InChIKey: QOBIBNAWCBTTQX-UHFFFAOYSA-N
• XLogP: -1.91
• TPSA: 265.52 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	626.56
LogP ≤ 5	-1.91
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	16

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-[2-(3,4-dihydroxyphenyl)-2-hydroxyethoxy]-4,5-dihydroxy-2-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate?

The IUPAC name of [6-[2-(3,4-dihydroxyphenyl)-2-hydroxyethoxy]-4,5-dihydroxy-2-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate (CID 75111194) is [6-[2-(3,4-dihydroxyphenyl)-2-hydroxyethoxy]-4,5-dihydroxy-2-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate.

What is the SMILES notation for [6-[2-(3,4-dihydroxyphenyl)-2-hydroxyethoxy]-4,5-dihydroxy-2-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate?

The canonical SMILES for [6-[2-(3,4-dihydroxyphenyl)-2-hydroxyethoxy]-4,5-dihydroxy-2-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate is O=C(C=Cc1ccc(O)c(O)c1)OC1C(COC2OCC(O)C(O)C2O)OC(OCC(O)c2ccc(O)c(O)c2)C(O)C1O.

What is the InChIKey of [6-[2-(3,4-dihydroxyphenyl)-2-hydroxyethoxy]-4,5-dihydroxy-2-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate?

The InChIKey is QOBIBNAWCBTTQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34O16/c29-14-4-1-12(7-16(14)31)2-6-21(35)44-26-20(11-42-27-24(38)22(36)19(34)10-40-27)43-28(25(39)23(26)37)41-9-18(33)13-3-5-15(30)17(32)8-13/h1-8,18-20,22-34,36-39H,9-11H2.

What are the key properties of [6-[2-(3,4-dihydroxyphenyl)-2-hydroxyethoxy]-4,5-dihydroxy-2-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate?

[6-[2-(3,4-dihydroxyphenyl)-2-hydroxyethoxy]-4,5-dihydroxy-2-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate has a molecular weight of 626.56 g/mol, XLogP of -1.91, 10 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[2-(3,4-dihydroxyphenyl)-2-hydroxyethoxy]-4,5-dihydroxy-2-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 75111194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).