4-[[4-[(3,5-dimethoxyphenyl)-hydroxymethyl]oxolan-3-yl]methyl]benzene-1,2-diol

C20H24O6 — CID 163013049

IUPAC4-[[4-[(3,5-dimethoxyphenyl)-hydroxymethyl]oxolan-3-yl]methyl]benzene-1,2-diol
SMILESCOc1cc(OC)cc(C(O)C2COCC2Cc2ccc(O)c(O)c2)c1
InChIInChI=1S/C20H24O6/c1-24-15-7-13(8-16(9-15)25-2)20(23)17-11-26-10-14(17)5-12-3-4-18(21)19(22)6-12/h3-4,6-9,14,17,20-23H,5,10-11H2,1-2H3
InChIKeyXVAZATVWTAESBZ-UHFFFAOYSA-N
MW360.41 g/mol
LogP2.65
Rot. Bonds6

About 4-[[4-[(3,5-dimethoxyphenyl)-hydroxymethyl]oxolan-3-yl]methyl]benzene-1,2-diol

4-[[4-[(3,5-dimethoxyphenyl)-hydroxymethyl]oxolan-3-yl]methyl]benzene-1,2-diol (PubChem CID 163013049) has the molecular formula C20H24O6 and a molecular weight of 360.41 g/mol. Its IUPAC name is 4-[[4-[(3,5-dimethoxyphenyl)-hydroxymethyl]oxolan-3-yl]methyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[[4-[(3,5-dimethoxyphenyl)-hydroxymethyl]oxolan-3-yl]methyl]benzene-1,2-diol
PubChem CID163013049
Molecular FormulaC20H24O6
Molecular Weight360.41 g/mol
Exact Mass360.16
IUPAC Name4-[[4-[(3,5-dimethoxyphenyl)-hydroxymethyl]oxolan-3-yl]methyl]benzene-1,2-diol
SMILESCOc1cc(OC)cc(C(O)C2COCC2Cc2ccc(O)c(O)c2)c1
InChIInChI=1S/C20H24O6/c1-24-15-7-13(8-16(9-15)25-2)20(23)17-11-26-10-14(17)5-12-3-4-18(21)19(22)6-12/h3-4,6-9,14,17,20-23H,5,10-11H2,1-2H3
InChIKeyXVAZATVWTAESBZ-UHFFFAOYSA-N
XLogP2.65
TPSA88.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(3,5-dimethoxyphenyl)-hydroxymethyl]oxolan-3-yl]methyl]benzene-1,2-diol?
The IUPAC name of 4-[[4-[(3,5-dimethoxyphenyl)-hydroxymethyl]oxolan-3-yl]methyl]benzene-1,2-diol (CID 163013049) is 4-[[4-[(3,5-dimethoxyphenyl)-hydroxymethyl]oxolan-3-yl]methyl]benzene-1,2-diol.
What is the SMILES notation for 4-[[4-[(3,5-dimethoxyphenyl)-hydroxymethyl]oxolan-3-yl]methyl]benzene-1,2-diol?
The canonical SMILES for 4-[[4-[(3,5-dimethoxyphenyl)-hydroxymethyl]oxolan-3-yl]methyl]benzene-1,2-diol is COc1cc(OC)cc(C(O)C2COCC2Cc2ccc(O)c(O)c2)c1.
What is the InChIKey of 4-[[4-[(3,5-dimethoxyphenyl)-hydroxymethyl]oxolan-3-yl]methyl]benzene-1,2-diol?
The InChIKey is XVAZATVWTAESBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O6/c1-24-15-7-13(8-16(9-15)25-2)20(23)17-11-26-10-14(17)5-12-3-4-18(21)19(22)6-12/h3-4,6-9,14,17,20-23H,5,10-11H2,1-2H3.
What are the key properties of 4-[[4-[(3,5-dimethoxyphenyl)-hydroxymethyl]oxolan-3-yl]methyl]benzene-1,2-diol?
4-[[4-[(3,5-dimethoxyphenyl)-hydroxymethyl]oxolan-3-yl]methyl]benzene-1,2-diol has a molecular weight of 360.41 g/mol, XLogP of 2.65, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(3,5-dimethoxyphenyl)-hydroxymethyl]oxolan-3-yl]methyl]benzene-1,2-diol is sourced from PubChem (CID 163013049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).