[3-(hydroxymethyl)-1-[(2R,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-3-en-2-yl] (E)-3-(4-hydroxy-3-methylphenyl)prop-2-enoate

C21H28O10 — CID 89240528

About [3-(hydroxymethyl)-1-[(2R,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-3-en-2-yl] (E)-3-(4-hydroxy-3-methylphenyl)prop-2-enoate

[3-(hydroxymethyl)-1-[(2R,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-3-en-2-yl] (E)-3-(4-hydroxy-3-methylphenyl)prop-2-enoate (PubChem CID 89240528) has the molecular formula C21H28O10 and a molecular weight of 440.45 g/mol. Its IUPAC name is [3-(hydroxymethyl)-1-[(2R,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-3-en-2-yl] (E)-3-(4-hydroxy-3-methylphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [3-(hydroxymethyl)-1-[(2R,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-3-en-2-yl] (E)-3-(4-hydroxy-3-methylphenyl)prop-2-enoate
• PubChem CID: 89240528
• Molecular Formula: C21H28O10
• Molecular Weight: 440.45 g/mol
• Exact Mass: 440.17
• IUPAC Name: [3-(hydroxymethyl)-1-[(2R,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-3-en-2-yl] (E)-3-(4-hydroxy-3-methylphenyl)prop-2-enoate
• SMILES: C=C(CO)C(CO[C@@H]1OC(CO)[C@@H](O)[C@@H](O)C1O)OC(=O)/C=C/c1ccc(O)c(C)c1
• InChI: InChI=1S/C21H28O10/c1-11-7-13(3-5-14(11)24)4-6-17(25)30-16(12(2)8-22)10-29-21-20(28)19(27)18(26)15(9-23)31-21/h3-7,15-16,18-24,26-28H,2,8-10H2,1H3/b6-4+/t15?,16?,18-,19-,20?,21-/m1/s1
• InChIKey: IEHIWVJMXUPSCT-IUMKEBFVSA-N
• XLogP: -1.01
• TPSA: 166.14 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.45
LogP ≤ 5	-1.01
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'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-(hydroxymethyl)-1-[(2R,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-3-en-2-yl] (E)-3-(4-hydroxy-3-methylphenyl)prop-2-enoate?

The IUPAC name of [3-(hydroxymethyl)-1-[(2R,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-3-en-2-yl] (E)-3-(4-hydroxy-3-methylphenyl)prop-2-enoate (CID 89240528) is [3-(hydroxymethyl)-1-[(2R,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-3-en-2-yl] (E)-3-(4-hydroxy-3-methylphenyl)prop-2-enoate.

What is the SMILES notation for [3-(hydroxymethyl)-1-[(2R,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-3-en-2-yl] (E)-3-(4-hydroxy-3-methylphenyl)prop-2-enoate?

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

What is the InChIKey of [3-(hydroxymethyl)-1-[(2R,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-3-en-2-yl] (E)-3-(4-hydroxy-3-methylphenyl)prop-2-enoate?

The InChIKey is IEHIWVJMXUPSCT-IUMKEBFVSA-N. The full InChI is InChI=1S/C21H28O10/c1-11-7-13(3-5-14(11)24)4-6-17(25)30-16(12(2)8-22)10-29-21-20(28)19(27)18(26)15(9-23)31-21/h3-7,15-16,18-24,26-28H,2,8-10H2,1H3/b6-4+/t15?,16?,18-,19-,20?,21-/m1/s1.

What are the key properties of [3-(hydroxymethyl)-1-[(2R,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-3-en-2-yl] (E)-3-(4-hydroxy-3-methylphenyl)prop-2-enoate?

[3-(hydroxymethyl)-1-[(2R,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-3-en-2-yl] (E)-3-(4-hydroxy-3-methylphenyl)prop-2-enoate has a molecular weight of 440.45 g/mol, XLogP of -1.01, 9 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(hydroxymethyl)-1-[(2R,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-3-en-2-yl] (E)-3-(4-hydroxy-3-methylphenyl)prop-2-enoate is sourced from PubChem (CID 89240528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).