[5-hydroxy-6-[[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]oxy]-4-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-2-methyloxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate

C39H44O18 — CID 75061235

About [5-hydroxy-6-[[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]oxy]-4-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-2-methyloxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate

[5-hydroxy-6-[[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]oxy]-4-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-2-methyloxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate (PubChem CID 75061235) has the molecular formula C39H44O18 and a molecular weight of 800.76 g/mol. Its IUPAC name is [5-hydroxy-6-[[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]oxy]-4-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-2-methyloxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [5-hydroxy-6-[[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]oxy]-4-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-2-methyloxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate
• PubChem CID: 75061235
• Molecular Formula: C39H44O18
• Molecular Weight: 800.76 g/mol
• Exact Mass: 800.25
• IUPAC Name: [5-hydroxy-6-[[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]oxy]-4-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-2-methyloxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate
• SMILES: CC1OC(OC2C3C=COC(OC4OC(CO)C(O)C(O)C4O)C3C3(CO)OC23)C(O)C(OC(=O)C=Cc2ccc(O)cc2)C1OC(=O)C=Cc1ccc(O)cc1
• InChI: InChI=1S/C39H44O18/c1-18-32(53-25(44)12-6-19-2-8-21(42)9-3-19)34(54-26(45)13-7-20-4-10-22(43)11-5-20)31(49)38(51-18)55-33-23-14-15-50-36(27(23)39(17-41)35(33)57-39)56-37-30(48)29(47)28(46)24(16-40)52-37/h2-15,18,23-24,27-38,40-43,46-49H,16-17H2,1H3
• InChIKey: BRXNFHGWRDJMSF-UHFFFAOYSA-N
• XLogP: -0.80
• TPSA: 273.12 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 18
• Rotatable Bonds: 12
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	800.76
LogP ≤ 5	-0.80
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	18

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 [5-hydroxy-6-[[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]oxy]-4-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-2-methyloxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate?

The IUPAC name of [5-hydroxy-6-[[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]oxy]-4-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-2-methyloxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate (CID 75061235) is [5-hydroxy-6-[[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]oxy]-4-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-2-methyloxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate.

What is the SMILES notation for [5-hydroxy-6-[[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]oxy]-4-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-2-methyloxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate?

The canonical SMILES for [5-hydroxy-6-[[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]oxy]-4-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-2-methyloxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate is CC1OC(OC2C3C=COC(OC4OC(CO)C(O)C(O)C4O)C3C3(CO)OC23)C(O)C(OC(=O)C=Cc2ccc(O)cc2)C1OC(=O)C=Cc1ccc(O)cc1.

What is the InChIKey of [5-hydroxy-6-[[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]oxy]-4-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-2-methyloxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate?

The InChIKey is BRXNFHGWRDJMSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H44O18/c1-18-32(53-25(44)12-6-19-2-8-21(42)9-3-19)34(54-26(45)13-7-20-4-10-22(43)11-5-20)31(49)38(51-18)55-33-23-14-15-50-36(27(23)39(17-41)35(33)57-39)56-37-30(48)29(47)28(46)24(16-40)52-37/h2-15,18,23-24,27-38,40-43,46-49H,16-17H2,1H3.

What are the key properties of [5-hydroxy-6-[[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]oxy]-4-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-2-methyloxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate?

[5-hydroxy-6-[[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]oxy]-4-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-2-methyloxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate has a molecular weight of 800.76 g/mol, XLogP of -0.80, 12 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [5-hydroxy-6-[[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]oxy]-4-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-2-methyloxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 75061235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).