[3-hydroxy-2-methylidene-4-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

C20H26O11 — CID 58669404

About [3-hydroxy-2-methylidene-4-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

[3-hydroxy-2-methylidene-4-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate (PubChem CID 58669404) has the molecular formula C20H26O11 and a molecular weight of 442.42 g/mol. Its IUPAC name is [3-hydroxy-2-methylidene-4-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [3-hydroxy-2-methylidene-4-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
• PubChem CID: 58669404
• Molecular Formula: C20H26O11
• Molecular Weight: 442.42 g/mol
• Exact Mass: 442.15
• IUPAC Name: [3-hydroxy-2-methylidene-4-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
• SMILES: C=C(COC(=O)/C=C/c1ccc(O)c(O)c1)C(O)CO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1O
• InChI: InChI=1S/C20H26O11/c1-10(8-29-16(25)5-3-11-2-4-12(22)13(23)6-11)14(24)9-30-20-19(28)18(27)17(26)15(7-21)31-20/h2-6,14-15,17-24,26-28H,1,7-9H2/b5-3+/t14?,15?,17-,18-,19?,20+/m0/s1
• InChIKey: WTKXHULOWFHFAA-BVKQFBNISA-N
• XLogP: -1.61
• TPSA: 186.37 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	442.42
LogP ≤ 5	-1.61
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-2-methylidene-4-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?

The IUPAC name of [3-hydroxy-2-methylidene-4-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate (CID 58669404) is [3-hydroxy-2-methylidene-4-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate.

What is the SMILES notation for [3-hydroxy-2-methylidene-4-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?

The canonical SMILES for [3-hydroxy-2-methylidene-4-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate is C=C(COC(=O)/C=C/c1ccc(O)c(O)c1)C(O)CO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1O.

What is the InChIKey of [3-hydroxy-2-methylidene-4-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?

The InChIKey is WTKXHULOWFHFAA-BVKQFBNISA-N. The full InChI is InChI=1S/C20H26O11/c1-10(8-29-16(25)5-3-11-2-4-12(22)13(23)6-11)14(24)9-30-20-19(28)18(27)17(26)15(7-21)31-20/h2-6,14-15,17-24,26-28H,1,7-9H2/b5-3+/t14?,15?,17-,18-,19?,20+/m0/s1.

What are the key properties of [3-hydroxy-2-methylidene-4-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?

[3-hydroxy-2-methylidene-4-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate has a molecular weight of 442.42 g/mol, XLogP of -1.61, 9 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [3-hydroxy-2-methylidene-4-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 58669404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).