[3,4,5-trihydroxy-6-(2,3,4-trihydroxy-3-methylbutoxy)oxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

C21H30O12 — CID 131751922

About [3,4,5-trihydroxy-6-(2,3,4-trihydroxy-3-methylbutoxy)oxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

[3,4,5-trihydroxy-6-(2,3,4-trihydroxy-3-methylbutoxy)oxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (PubChem CID 131751922) has the molecular formula C21H30O12 and a molecular weight of 474.46 g/mol. Its IUPAC name is [3,4,5-trihydroxy-6-(2,3,4-trihydroxy-3-methylbutoxy)oxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [3,4,5-trihydroxy-6-(2,3,4-trihydroxy-3-methylbutoxy)oxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
• PubChem CID: 131751922
• Molecular Formula: C21H30O12
• Molecular Weight: 474.46 g/mol
• Exact Mass: 474.17
• IUPAC Name: [3,4,5-trihydroxy-6-(2,3,4-trihydroxy-3-methylbutoxy)oxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
• SMILES: COc1cc(/C=C/C(=O)OCC2OC(OCC(O)C(C)(O)CO)C(O)C(O)C2O)ccc1O
• InChI: InChI=1S/C21H30O12/c1-21(29,10-22)15(24)9-32-20-19(28)18(27)17(26)14(33-20)8-31-16(25)6-4-11-3-5-12(23)13(7-11)30-2/h3-7,14-15,17-20,22-24,26-29H,8-10H2,1-2H3/b6-4+
• InChIKey: BZWPYDSZGOMZNC-GQCTYLIASA-N
• XLogP: -2.11
• TPSA: 195.60 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	474.46
LogP ≤ 5	-2.11
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3,4,5-trihydroxy-6-(2,3,4-trihydroxy-3-methylbutoxy)oxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?

The IUPAC name of [3,4,5-trihydroxy-6-(2,3,4-trihydroxy-3-methylbutoxy)oxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (CID 131751922) is [3,4,5-trihydroxy-6-(2,3,4-trihydroxy-3-methylbutoxy)oxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate.

What is the SMILES notation for [3,4,5-trihydroxy-6-(2,3,4-trihydroxy-3-methylbutoxy)oxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?

The canonical SMILES for [3,4,5-trihydroxy-6-(2,3,4-trihydroxy-3-methylbutoxy)oxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is COc1cc(/C=C/C(=O)OCC2OC(OCC(O)C(C)(O)CO)C(O)C(O)C2O)ccc1O.

What is the InChIKey of [3,4,5-trihydroxy-6-(2,3,4-trihydroxy-3-methylbutoxy)oxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?

The InChIKey is BZWPYDSZGOMZNC-GQCTYLIASA-N. The full InChI is InChI=1S/C21H30O12/c1-21(29,10-22)15(24)9-32-20-19(28)18(27)17(26)14(33-20)8-31-16(25)6-4-11-3-5-12(23)13(7-11)30-2/h3-7,14-15,17-20,22-24,26-29H,8-10H2,1-2H3/b6-4+.

What are the key properties of [3,4,5-trihydroxy-6-(2,3,4-trihydroxy-3-methylbutoxy)oxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?

[3,4,5-trihydroxy-6-(2,3,4-trihydroxy-3-methylbutoxy)oxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate has a molecular weight of 474.46 g/mol, XLogP of -2.11, 10 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [3,4,5-trihydroxy-6-(2,3,4-trihydroxy-3-methylbutoxy)oxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 131751922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).