4-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-[2-(3,4-dihydroxyphenyl)ethoxy]-6-(hydroxymethyl)oxane-3,5-diol

C19H28O12 — CID 162851717

About 4-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-[2-(3,4-dihydroxyphenyl)ethoxy]-6-(hydroxymethyl)oxane-3,5-diol

4-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-[2-(3,4-dihydroxyphenyl)ethoxy]-6-(hydroxymethyl)oxane-3,5-diol (PubChem CID 162851717) has the molecular formula C19H28O12 and a molecular weight of 448.42 g/mol. Its IUPAC name is 4-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-[2-(3,4-dihydroxyphenyl)ethoxy]-6-(hydroxymethyl)oxane-3,5-diol.

Molecular Properties

• Compound Name: 4-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-[2-(3,4-dihydroxyphenyl)ethoxy]-6-(hydroxymethyl)oxane-3,5-diol
• PubChem CID: 162851717
• Molecular Formula: C19H28O12
• Molecular Weight: 448.42 g/mol
• Exact Mass: 448.16
• IUPAC Name: 4-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-[2-(3,4-dihydroxyphenyl)ethoxy]-6-(hydroxymethyl)oxane-3,5-diol
• SMILES: OCC1OC(OCCc2ccc(O)c(O)c2)C(O)C(OC2OCC(O)(CO)C2O)C1O
• InChI: InChI=1S/C19H28O12/c20-6-12-13(24)15(31-18-16(26)19(27,7-21)8-29-18)14(25)17(30-12)28-4-3-9-1-2-10(22)11(23)5-9/h1-2,5,12-18,20-27H,3-4,6-8H2
• InChIKey: SIFOLVNKFYMNKS-UHFFFAOYSA-N
• XLogP: -3.08
• TPSA: 198.76 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	448.42
LogP ≤ 5	-3.08
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-[2-(3,4-dihydroxyphenyl)ethoxy]-6-(hydroxymethyl)oxane-3,5-diol?

The IUPAC name of 4-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-[2-(3,4-dihydroxyphenyl)ethoxy]-6-(hydroxymethyl)oxane-3,5-diol (CID 162851717) is 4-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-[2-(3,4-dihydroxyphenyl)ethoxy]-6-(hydroxymethyl)oxane-3,5-diol.

What is the SMILES notation for 4-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-[2-(3,4-dihydroxyphenyl)ethoxy]-6-(hydroxymethyl)oxane-3,5-diol?

The canonical SMILES for 4-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-[2-(3,4-dihydroxyphenyl)ethoxy]-6-(hydroxymethyl)oxane-3,5-diol is OCC1OC(OCCc2ccc(O)c(O)c2)C(O)C(OC2OCC(O)(CO)C2O)C1O.

What is the InChIKey of 4-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-[2-(3,4-dihydroxyphenyl)ethoxy]-6-(hydroxymethyl)oxane-3,5-diol?

The InChIKey is SIFOLVNKFYMNKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O12/c20-6-12-13(24)15(31-18-16(26)19(27,7-21)8-29-18)14(25)17(30-12)28-4-3-9-1-2-10(22)11(23)5-9/h1-2,5,12-18,20-27H,3-4,6-8H2.

What are the key properties of 4-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-[2-(3,4-dihydroxyphenyl)ethoxy]-6-(hydroxymethyl)oxane-3,5-diol?

4-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-[2-(3,4-dihydroxyphenyl)ethoxy]-6-(hydroxymethyl)oxane-3,5-diol has a molecular weight of 448.42 g/mol, XLogP of -3.08, 8 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-[2-(3,4-dihydroxyphenyl)ethoxy]-6-(hydroxymethyl)oxane-3,5-diol is sourced from PubChem (CID 162851717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).