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

C25H30O13 — CID 74029771

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

[2-(hydroxymethyl)-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] 3-(2-hydroxy-4-methoxyphenyl)prop-2-enoate (PubChem CID 74029771) has the molecular formula C25H30O13 and a molecular weight of 538.50 g/mol. Its IUPAC name is [2-(hydroxymethyl)-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] 3-(2-hydroxy-4-methoxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [2-(hydroxymethyl)-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] 3-(2-hydroxy-4-methoxyphenyl)prop-2-enoate
• PubChem CID: 74029771
• Molecular Formula: C25H30O13
• Molecular Weight: 538.50 g/mol
• Exact Mass: 538.17
• IUPAC Name: [2-(hydroxymethyl)-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] 3-(2-hydroxy-4-methoxyphenyl)prop-2-enoate
• SMILES: COc1ccc(C=CC(=O)OC2C3C=COC(OC4OC(CO)C(O)C(O)C4O)C3C3(CO)OC23)c(O)c1
• InChI: InChI=1S/C25H30O13/c1-33-12-4-2-11(14(28)8-12)3-5-16(29)36-21-13-6-7-34-23(17(13)25(10-27)22(21)38-25)37-24-20(32)19(31)18(30)15(9-26)35-24/h2-8,13,15,17-24,26-28,30-32H,9-10H2,1H3
• InChIKey: NEBDAKXVJOQLGH-UHFFFAOYSA-N
• XLogP: -1.61
• TPSA: 197.13 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	538.50
LogP ≤ 5	-1.61
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-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] 3-(2-hydroxy-4-methoxyphenyl)prop-2-enoate?

The IUPAC name of [2-(hydroxymethyl)-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] 3-(2-hydroxy-4-methoxyphenyl)prop-2-enoate (CID 74029771) is [2-(hydroxymethyl)-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] 3-(2-hydroxy-4-methoxyphenyl)prop-2-enoate.

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

The canonical SMILES for [2-(hydroxymethyl)-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] 3-(2-hydroxy-4-methoxyphenyl)prop-2-enoate is COc1ccc(C=CC(=O)OC2C3C=COC(OC4OC(CO)C(O)C(O)C4O)C3C3(CO)OC23)c(O)c1.

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

The InChIKey is NEBDAKXVJOQLGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30O13/c1-33-12-4-2-11(14(28)8-12)3-5-16(29)36-21-13-6-7-34-23(17(13)25(10-27)22(21)38-25)37-24-20(32)19(31)18(30)15(9-26)35-24/h2-8,13,15,17-24,26-28,30-32H,9-10H2,1H3.

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

[2-(hydroxymethyl)-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] 3-(2-hydroxy-4-methoxyphenyl)prop-2-enoate has a molecular weight of 538.50 g/mol, XLogP of -1.61, 8 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-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] 3-(2-hydroxy-4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 74029771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).