[2-(hydroxymethyl)-10-(3,4,5,6-tetrahydroxyoxan-2-yl)oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

C24H28O13 — CID 163093616

About [2-(hydroxymethyl)-10-(3,4,5,6-tetrahydroxyoxan-2-yl)oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

[2-(hydroxymethyl)-10-(3,4,5,6-tetrahydroxyoxan-2-yl)oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (PubChem CID 163093616) has the molecular formula C24H28O13 and a molecular weight of 524.48 g/mol. Its IUPAC name is [2-(hydroxymethyl)-10-(3,4,5,6-tetrahydroxyoxan-2-yl)oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [2-(hydroxymethyl)-10-(3,4,5,6-tetrahydroxyoxan-2-yl)oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
• PubChem CID: 163093616
• Molecular Formula: C24H28O13
• Molecular Weight: 524.48 g/mol
• Exact Mass: 524.15
• IUPAC Name: [2-(hydroxymethyl)-10-(3,4,5,6-tetrahydroxyoxan-2-yl)oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
• SMILES: COc1cc(C=CC(=O)OC2C3C=COC(OC4OC(O)C(O)C(O)C4O)C3C3(CO)OC23)ccc1O
• InChI: InChI=1S/C24H28O13/c1-32-13-8-10(2-4-12(13)26)3-5-14(27)34-19-11-6-7-33-22(15(11)24(9-25)20(19)37-24)36-23-18(30)16(28)17(29)21(31)35-23/h2-8,11,15-23,25-26,28-31H,9H2,1H3
• InChIKey: GAPFSCDHSVFRFR-UHFFFAOYSA-N
• XLogP: -1.65
• TPSA: 197.13 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	524.48
LogP ≤ 5	-1.65
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-(hydroxymethyl)-10-(3,4,5,6-tetrahydroxyoxan-2-yl)oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?

The IUPAC name of [2-(hydroxymethyl)-10-(3,4,5,6-tetrahydroxyoxan-2-yl)oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (CID 163093616) is [2-(hydroxymethyl)-10-(3,4,5,6-tetrahydroxyoxan-2-yl)oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate.

What is the SMILES notation for [2-(hydroxymethyl)-10-(3,4,5,6-tetrahydroxyoxan-2-yl)oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?

The canonical SMILES for [2-(hydroxymethyl)-10-(3,4,5,6-tetrahydroxyoxan-2-yl)oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is COc1cc(C=CC(=O)OC2C3C=COC(OC4OC(O)C(O)C(O)C4O)C3C3(CO)OC23)ccc1O.

What is the InChIKey of [2-(hydroxymethyl)-10-(3,4,5,6-tetrahydroxyoxan-2-yl)oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?

The InChIKey is GAPFSCDHSVFRFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28O13/c1-32-13-8-10(2-4-12(13)26)3-5-14(27)34-19-11-6-7-33-22(15(11)24(9-25)20(19)37-24)36-23-18(30)16(28)17(29)21(31)35-23/h2-8,11,15-23,25-26,28-31H,9H2,1H3.

What are the key properties of [2-(hydroxymethyl)-10-(3,4,5,6-tetrahydroxyoxan-2-yl)oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?

[2-(hydroxymethyl)-10-(3,4,5,6-tetrahydroxyoxan-2-yl)oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate has a molecular weight of 524.48 g/mol, XLogP of -1.65, 7 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(hydroxymethyl)-10-(3,4,5,6-tetrahydroxyoxan-2-yl)oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 163093616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).