[4,5-dihydroxy-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]-2-methyloxan-3-yl] 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate

C31H40O17 — CID 163039450

About [4,5-dihydroxy-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]-2-methyloxan-3-yl] 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate

[4,5-dihydroxy-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]-2-methyloxan-3-yl] 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate (PubChem CID 163039450) has the molecular formula C31H40O17 and a molecular weight of 684.64 g/mol. Its IUPAC name is [4,5-dihydroxy-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]-2-methyloxan-3-yl] 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [4,5-dihydroxy-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]-2-methyloxan-3-yl] 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
• PubChem CID: 163039450
• Molecular Formula: C31H40O17
• Molecular Weight: 684.64 g/mol
• Exact Mass: 684.23
• IUPAC Name: [4,5-dihydroxy-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]-2-methyloxan-3-yl] 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
• SMILES: COc1ccc(C=CC(=O)OC2C(C)OC(OC3C4C=COC(OC5OC(CO)C(O)C(O)C5O)C4C4(CO)OC34)C(O)C2O)cc1O
• InChI: InChI=1S/C31H40O17/c1-12-25(45-18(35)6-4-13-3-5-16(41-2)15(34)9-13)22(38)24(40)29(43-12)46-26-14-7-8-42-28(19(14)31(11-33)27(26)48-31)47-30-23(39)21(37)20(36)17(10-32)44-30/h3-9,12,14,17,19-30,32-34,36-40H,10-11H2,1-2H3
• InChIKey: VEBQLXDMHALCLY-UHFFFAOYSA-N
• XLogP: -2.76
• TPSA: 256.05 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 17
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	684.64
LogP ≤ 5	-2.76
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	17

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 [4,5-dihydroxy-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]-2-methyloxan-3-yl] 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate?

The IUPAC name of [4,5-dihydroxy-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]-2-methyloxan-3-yl] 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate (CID 163039450) is [4,5-dihydroxy-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]-2-methyloxan-3-yl] 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate.

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

The canonical SMILES for [4,5-dihydroxy-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]-2-methyloxan-3-yl] 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate is COc1ccc(C=CC(=O)OC2C(C)OC(OC3C4C=COC(OC5OC(CO)C(O)C(O)C5O)C4C4(CO)OC34)C(O)C2O)cc1O.

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

The InChIKey is VEBQLXDMHALCLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40O17/c1-12-25(45-18(35)6-4-13-3-5-16(41-2)15(34)9-13)22(38)24(40)29(43-12)46-26-14-7-8-42-28(19(14)31(11-33)27(26)48-31)47-30-23(39)21(37)20(36)17(10-32)44-30/h3-9,12,14,17,19-30,32-34,36-40H,10-11H2,1-2H3.

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

[4,5-dihydroxy-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]-2-methyloxan-3-yl] 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate has a molecular weight of 684.64 g/mol, XLogP of -2.76, 10 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [4,5-dihydroxy-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]-2-methyloxan-3-yl] 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 163039450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).