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

C21H30O14 — CID 163012132

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

methyl 4-[3-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dimethoxybenzoate (PubChem CID 163012132) has the molecular formula C21H30O14 and a molecular weight of 506.46 g/mol. Its IUPAC name is methyl 4-[3-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dimethoxybenzoate.

Molecular Properties

• Compound Name: methyl 4-[3-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dimethoxybenzoate
• PubChem CID: 163012132
• Molecular Formula: C21H30O14
• Molecular Weight: 506.46 g/mol
• Exact Mass: 506.16
• IUPAC Name: methyl 4-[3-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dimethoxybenzoate
• SMILES: COC(=O)c1cc(OC)c(OC2OC(CO)C(O)C(O)C2OC2OCC(O)(CO)C2O)c(OC)c1
• InChI: InChI=1S/C21H30O14/c1-29-10-4-9(18(27)31-3)5-11(30-2)15(10)34-19-16(14(25)13(24)12(6-22)33-19)35-20-17(26)21(28,7-23)8-32-20/h4-5,12-14,16-17,19-20,22-26,28H,6-8H2,1-3H3
• InChIKey: VJJIKWUIJVQWMQ-UHFFFAOYSA-N
• XLogP: -2.87
• TPSA: 203.06 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	506.46
LogP ≤ 5	-2.87
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

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

The IUPAC name of methyl 4-[3-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dimethoxybenzoate (CID 163012132) is methyl 4-[3-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dimethoxybenzoate.

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

The canonical SMILES for methyl 4-[3-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dimethoxybenzoate is COC(=O)c1cc(OC)c(OC2OC(CO)C(O)C(O)C2OC2OCC(O)(CO)C2O)c(OC)c1.

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

The InChIKey is VJJIKWUIJVQWMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O14/c1-29-10-4-9(18(27)31-3)5-11(30-2)15(10)34-19-16(14(25)13(24)12(6-22)33-19)35-20-17(26)21(28,7-23)8-32-20/h4-5,12-14,16-17,19-20,22-26,28H,6-8H2,1-3H3.

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

methyl 4-[3-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dimethoxybenzoate has a molecular weight of 506.46 g/mol, XLogP of -2.87, 9 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[3-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dimethoxybenzoate is sourced from PubChem (CID 163012132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).