[3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate

C22H24O11 — CID 163066711

About [3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate

[3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate (PubChem CID 163066711) has the molecular formula C22H24O11 and a molecular weight of 464.42 g/mol. Its IUPAC name is [3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
• PubChem CID: 163066711
• Molecular Formula: C22H24O11
• Molecular Weight: 464.42 g/mol
• Exact Mass: 464.13
• IUPAC Name: [3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
• SMILES: COc1ccc(/C=C/C(=O)Oc2cc(O)c(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)cc1
• InChI: InChI=1S/C22H24O11/c1-30-12-5-2-11(3-6-12)4-7-17(25)31-13-8-14(24)18(26)15(9-13)32-22-21(29)20(28)19(27)16(10-23)33-22/h2-9,16,19-24,26-29H,10H2,1H3/b7-4+/t16-,19-,20+,21-,22-/m1/s1
• InChIKey: WEPOXIFVIQFSNW-IRTCHIHDSA-N
• XLogP: -0.10
• TPSA: 175.37 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	464.42
LogP ≤ 5	-0.10
H-Bond Donors ≤ 5	6
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate?

The IUPAC name of [3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate (CID 163066711) is [3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate.

What is the SMILES notation for [3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate?

The canonical SMILES for [3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate is COc1ccc(/C=C/C(=O)Oc2cc(O)c(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)cc1.

What is the InChIKey of [3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate?

The InChIKey is WEPOXIFVIQFSNW-IRTCHIHDSA-N. The full InChI is InChI=1S/C22H24O11/c1-30-12-5-2-11(3-6-12)4-7-17(25)31-13-8-14(24)18(26)15(9-13)32-22-21(29)20(28)19(27)16(10-23)33-22/h2-9,16,19-24,26-29H,10H2,1H3/b7-4+/t16-,19-,20+,21-,22-/m1/s1.

What are the key properties of [3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate?

[3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate has a molecular weight of 464.42 g/mol, XLogP of -0.10, 7 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 163066711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).