[4-hydroxy-5-(hydroxymethyl)-2-(2,3,5-trihydroxyoxan-4-yl)oxyoxolan-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

C20H26O12 — CID 85252222

About [4-hydroxy-5-(hydroxymethyl)-2-(2,3,5-trihydroxyoxan-4-yl)oxyoxolan-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

[4-hydroxy-5-(hydroxymethyl)-2-(2,3,5-trihydroxyoxan-4-yl)oxyoxolan-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (PubChem CID 85252222) has the molecular formula C20H26O12 and a molecular weight of 458.42 g/mol. Its IUPAC name is [4-hydroxy-5-(hydroxymethyl)-2-(2,3,5-trihydroxyoxan-4-yl)oxyoxolan-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [4-hydroxy-5-(hydroxymethyl)-2-(2,3,5-trihydroxyoxan-4-yl)oxyoxolan-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
• PubChem CID: 85252222
• Molecular Formula: C20H26O12
• Molecular Weight: 458.42 g/mol
• Exact Mass: 458.14
• IUPAC Name: [4-hydroxy-5-(hydroxymethyl)-2-(2,3,5-trihydroxyoxan-4-yl)oxyoxolan-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
• SMILES: COc1cc(C=CC(=O)OC2C(OC3C(O)COC(O)C3O)OC(CO)C2O)ccc1O
• InChI: InChI=1S/C20H26O12/c1-28-12-6-9(2-4-10(12)22)3-5-14(24)31-18-15(25)13(7-21)30-20(18)32-17-11(23)8-29-19(27)16(17)26/h2-6,11,13,15-23,25-27H,7-8H2,1H3
• InChIKey: ZXAPYACNVQHJGD-UHFFFAOYSA-N
• XLogP: -2.14
• TPSA: 184.60 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	458.42
LogP ≤ 5	-2.14
H-Bond Donors ≤ 5	6
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 [4-hydroxy-5-(hydroxymethyl)-2-(2,3,5-trihydroxyoxan-4-yl)oxyoxolan-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?

The IUPAC name of [4-hydroxy-5-(hydroxymethyl)-2-(2,3,5-trihydroxyoxan-4-yl)oxyoxolan-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (CID 85252222) is [4-hydroxy-5-(hydroxymethyl)-2-(2,3,5-trihydroxyoxan-4-yl)oxyoxolan-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate.

What is the SMILES notation for [4-hydroxy-5-(hydroxymethyl)-2-(2,3,5-trihydroxyoxan-4-yl)oxyoxolan-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?

The canonical SMILES for [4-hydroxy-5-(hydroxymethyl)-2-(2,3,5-trihydroxyoxan-4-yl)oxyoxolan-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is COc1cc(C=CC(=O)OC2C(OC3C(O)COC(O)C3O)OC(CO)C2O)ccc1O.

What is the InChIKey of [4-hydroxy-5-(hydroxymethyl)-2-(2,3,5-trihydroxyoxan-4-yl)oxyoxolan-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?

The InChIKey is ZXAPYACNVQHJGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O12/c1-28-12-6-9(2-4-10(12)22)3-5-14(24)31-18-15(25)13(7-21)30-20(18)32-17-11(23)8-29-19(27)16(17)26/h2-6,11,13,15-23,25-27H,7-8H2,1H3.

What are the key properties of [4-hydroxy-5-(hydroxymethyl)-2-(2,3,5-trihydroxyoxan-4-yl)oxyoxolan-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?

[4-hydroxy-5-(hydroxymethyl)-2-(2,3,5-trihydroxyoxan-4-yl)oxyoxolan-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate has a molecular weight of 458.42 g/mol, XLogP of -2.14, 7 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [4-hydroxy-5-(hydroxymethyl)-2-(2,3,5-trihydroxyoxan-4-yl)oxyoxolan-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 85252222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).