6,8-dihydroxy-3,4-bis(hydroxymethyl)-7-methylisochromen-1-one

C12H12O6 — CID 156582525

IUPAC6,8-dihydroxy-3,4-bis(hydroxymethyl)-7-methylisochromen-1-one
SMILESCc1c(O)cc2c(CO)c(CO)oc(=O)c2c1O
InChIInChI=1S/C12H12O6/c1-5-8(15)2-6-7(3-13)9(4-14)18-12(17)10(6)11(5)16/h2,13-16H,3-4H2,1H3
InChIKeyWCFRNYPDRFPVDC-UHFFFAOYSA-N
MW252.22 g/mol
LogP0.50
Rot. Bonds2

About 6,8-dihydroxy-3,4-bis(hydroxymethyl)-7-methylisochromen-1-one

6,8-dihydroxy-3,4-bis(hydroxymethyl)-7-methylisochromen-1-one (PubChem CID 156582525) has the molecular formula C12H12O6 and a molecular weight of 252.22 g/mol. Its IUPAC name is 6,8-dihydroxy-3,4-bis(hydroxymethyl)-7-methylisochromen-1-one.

Molecular Properties

Compound Name6,8-dihydroxy-3,4-bis(hydroxymethyl)-7-methylisochromen-1-one
PubChem CID156582525
Molecular FormulaC12H12O6
Molecular Weight252.22 g/mol
Exact Mass252.06
IUPAC Name6,8-dihydroxy-3,4-bis(hydroxymethyl)-7-methylisochromen-1-one
SMILESCc1c(O)cc2c(CO)c(CO)oc(=O)c2c1O
InChIInChI=1S/C12H12O6/c1-5-8(15)2-6-7(3-13)9(4-14)18-12(17)10(6)11(5)16/h2,13-16H,3-4H2,1H3
InChIKeyWCFRNYPDRFPVDC-UHFFFAOYSA-N
XLogP0.50
TPSA111.13 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.22
LogP ≤ 50.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 6,8-dihydroxy-3,4-bis(hydroxymethyl)-7-methylisochromen-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6,8-dihydroxy-3,4-bis(hydroxymethyl)-7-methylisochromen-1-one?
The IUPAC name of 6,8-dihydroxy-3,4-bis(hydroxymethyl)-7-methylisochromen-1-one (CID 156582525) is 6,8-dihydroxy-3,4-bis(hydroxymethyl)-7-methylisochromen-1-one.
What is the SMILES notation for 6,8-dihydroxy-3,4-bis(hydroxymethyl)-7-methylisochromen-1-one?
The canonical SMILES for 6,8-dihydroxy-3,4-bis(hydroxymethyl)-7-methylisochromen-1-one is Cc1c(O)cc2c(CO)c(CO)oc(=O)c2c1O.
What is the InChIKey of 6,8-dihydroxy-3,4-bis(hydroxymethyl)-7-methylisochromen-1-one?
The InChIKey is WCFRNYPDRFPVDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O6/c1-5-8(15)2-6-7(3-13)9(4-14)18-12(17)10(6)11(5)16/h2,13-16H,3-4H2,1H3.
What are the key properties of 6,8-dihydroxy-3,4-bis(hydroxymethyl)-7-methylisochromen-1-one?
6,8-dihydroxy-3,4-bis(hydroxymethyl)-7-methylisochromen-1-one has a molecular weight of 252.22 g/mol, XLogP of 0.50, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dihydroxy-3,4-bis(hydroxymethyl)-7-methylisochromen-1-one is sourced from PubChem (CID 156582525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).