4-[7,8-bis(hydroxymethyl)benzo[g][1,3]benzodioxol-9-yl]benzene-1,2-diol

C19H16O6 — CID 71584087

IUPAC4-[7,8-bis(hydroxymethyl)benzo[g][1,3]benzodioxol-9-yl]benzene-1,2-diol
SMILESOCc1cc2ccc3c(c2c(-c2ccc(O)c(O)c2)c1CO)OCO3
InChIInChI=1S/C19H16O6/c20-7-12-5-10-2-4-16-19(25-9-24-16)18(10)17(13(12)8-21)11-1-3-14(22)15(23)6-11/h1-6,20-23H,7-9H2
InChIKeyIVGSVRSVEGRWGW-UHFFFAOYSA-N
MW340.33 g/mol
LogP2.63
Rot. Bonds3

About 4-[7,8-bis(hydroxymethyl)benzo[g][1,3]benzodioxol-9-yl]benzene-1,2-diol

4-[7,8-bis(hydroxymethyl)benzo[g][1,3]benzodioxol-9-yl]benzene-1,2-diol (PubChem CID 71584087) has the molecular formula C19H16O6 and a molecular weight of 340.33 g/mol. Its IUPAC name is 4-[7,8-bis(hydroxymethyl)benzo[g][1,3]benzodioxol-9-yl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[7,8-bis(hydroxymethyl)benzo[g][1,3]benzodioxol-9-yl]benzene-1,2-diol
PubChem CID71584087
Molecular FormulaC19H16O6
Molecular Weight340.33 g/mol
Exact Mass340.09
IUPAC Name4-[7,8-bis(hydroxymethyl)benzo[g][1,3]benzodioxol-9-yl]benzene-1,2-diol
SMILESOCc1cc2ccc3c(c2c(-c2ccc(O)c(O)c2)c1CO)OCO3
InChIInChI=1S/C19H16O6/c20-7-12-5-10-2-4-16-19(25-9-24-16)18(10)17(13(12)8-21)11-1-3-14(22)15(23)6-11/h1-6,20-23H,7-9H2
InChIKeyIVGSVRSVEGRWGW-UHFFFAOYSA-N
XLogP2.63
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.33
LogP ≤ 52.63
H-Bond Donors ≤ 54
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-[7,8-bis(hydroxymethyl)benzo[g][1,3]benzodioxol-9-yl]benzene-1,2-diol?
The IUPAC name of 4-[7,8-bis(hydroxymethyl)benzo[g][1,3]benzodioxol-9-yl]benzene-1,2-diol (CID 71584087) is 4-[7,8-bis(hydroxymethyl)benzo[g][1,3]benzodioxol-9-yl]benzene-1,2-diol.
What is the SMILES notation for 4-[7,8-bis(hydroxymethyl)benzo[g][1,3]benzodioxol-9-yl]benzene-1,2-diol?
The canonical SMILES for 4-[7,8-bis(hydroxymethyl)benzo[g][1,3]benzodioxol-9-yl]benzene-1,2-diol is OCc1cc2ccc3c(c2c(-c2ccc(O)c(O)c2)c1CO)OCO3.
What is the InChIKey of 4-[7,8-bis(hydroxymethyl)benzo[g][1,3]benzodioxol-9-yl]benzene-1,2-diol?
The InChIKey is IVGSVRSVEGRWGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16O6/c20-7-12-5-10-2-4-16-19(25-9-24-16)18(10)17(13(12)8-21)11-1-3-14(22)15(23)6-11/h1-6,20-23H,7-9H2.
What are the key properties of 4-[7,8-bis(hydroxymethyl)benzo[g][1,3]benzodioxol-9-yl]benzene-1,2-diol?
4-[7,8-bis(hydroxymethyl)benzo[g][1,3]benzodioxol-9-yl]benzene-1,2-diol has a molecular weight of 340.33 g/mol, XLogP of 2.63, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7,8-bis(hydroxymethyl)benzo[g][1,3]benzodioxol-9-yl]benzene-1,2-diol is sourced from PubChem (CID 71584087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).