[5-[4,5-dihydroxy-2-(4-hydroxy-2-methoxyphenoxy)-6-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate

C27H34O16 — CID 162992008

About [5-[4,5-dihydroxy-2-(4-hydroxy-2-methoxyphenoxy)-6-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate

[5-[4,5-dihydroxy-2-(4-hydroxy-2-methoxyphenoxy)-6-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate (PubChem CID 162992008) has the molecular formula C27H34O16 and a molecular weight of 614.55 g/mol. Its IUPAC name is [5-[4,5-dihydroxy-2-(4-hydroxy-2-methoxyphenoxy)-6-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate.

Molecular Properties

• Compound Name: [5-[4,5-dihydroxy-2-(4-hydroxy-2-methoxyphenoxy)-6-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate
• PubChem CID: 162992008
• Molecular Formula: C27H34O16
• Molecular Weight: 614.55 g/mol
• Exact Mass: 614.18
• IUPAC Name: [5-[4,5-dihydroxy-2-(4-hydroxy-2-methoxyphenoxy)-6-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate
• SMILES: COc1cc(O)ccc1OC1OC(CO)C(O)C(O)C1OC1OCC(O)(COC(=O)c2cc(OC)c(O)c(OC)c2)C1O
• InChI: InChI=1S/C27H34O16/c1-36-15-8-13(29)4-5-14(15)41-25-22(21(32)20(31)18(9-28)42-25)43-26-23(33)27(35,11-40-26)10-39-24(34)12-6-16(37-2)19(30)17(7-12)38-3/h4-8,18,20-23,25-26,28-33,35H,9-11H2,1-3H3
• InChIKey: JKCCRKMUKGMXTI-UHFFFAOYSA-N
• XLogP: -1.37
• TPSA: 232.52 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	614.55
LogP ≤ 5	-1.37
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of [5-[4,5-dihydroxy-2-(4-hydroxy-2-methoxyphenoxy)-6-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate?

The IUPAC name of [5-[4,5-dihydroxy-2-(4-hydroxy-2-methoxyphenoxy)-6-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate (CID 162992008) is [5-[4,5-dihydroxy-2-(4-hydroxy-2-methoxyphenoxy)-6-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate.

What is the SMILES notation for [5-[4,5-dihydroxy-2-(4-hydroxy-2-methoxyphenoxy)-6-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate?

The canonical SMILES for [5-[4,5-dihydroxy-2-(4-hydroxy-2-methoxyphenoxy)-6-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate is COc1cc(O)ccc1OC1OC(CO)C(O)C(O)C1OC1OCC(O)(COC(=O)c2cc(OC)c(O)c(OC)c2)C1O.

What is the InChIKey of [5-[4,5-dihydroxy-2-(4-hydroxy-2-methoxyphenoxy)-6-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate?

The InChIKey is JKCCRKMUKGMXTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34O16/c1-36-15-8-13(29)4-5-14(15)41-25-22(21(32)20(31)18(9-28)42-25)43-26-23(33)27(35,11-40-26)10-39-24(34)12-6-16(37-2)19(30)17(7-12)38-3/h4-8,18,20-23,25-26,28-33,35H,9-11H2,1-3H3.

What are the key properties of [5-[4,5-dihydroxy-2-(4-hydroxy-2-methoxyphenoxy)-6-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate?

[5-[4,5-dihydroxy-2-(4-hydroxy-2-methoxyphenoxy)-6-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate has a molecular weight of 614.55 g/mol, XLogP of -1.37, 11 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[4,5-dihydroxy-2-(4-hydroxy-2-methoxyphenoxy)-6-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate is sourced from PubChem (CID 162992008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).