8-hydroxy-3-(hydroxymethyl)-6-methoxy-2H-naphthalen-1-one

C12H12O4 — CID 73010949

IUPAC8-hydroxy-3-(hydroxymethyl)-6-methoxy-2H-naphthalen-1-one
SMILESCOc1cc(O)c2c(c1)C=C(CO)CC2=O
InChIInChI=1S/C12H12O4/c1-16-9-4-8-2-7(6-13)3-10(14)12(8)11(15)5-9/h2,4-5,13,15H,3,6H2,1H3
InChIKeyTVUMLIORLMWIRL-UHFFFAOYSA-N
MW220.22 g/mol
LogP1.36
Rot. Bonds2

About 8-hydroxy-3-(hydroxymethyl)-6-methoxy-2H-naphthalen-1-one

8-hydroxy-3-(hydroxymethyl)-6-methoxy-2H-naphthalen-1-one (PubChem CID 73010949) has the molecular formula C12H12O4 and a molecular weight of 220.22 g/mol. Its IUPAC name is 8-hydroxy-3-(hydroxymethyl)-6-methoxy-2H-naphthalen-1-one.

Molecular Properties

Compound Name8-hydroxy-3-(hydroxymethyl)-6-methoxy-2H-naphthalen-1-one
PubChem CID73010949
Molecular FormulaC12H12O4
Molecular Weight220.22 g/mol
Exact Mass220.07
IUPAC Name8-hydroxy-3-(hydroxymethyl)-6-methoxy-2H-naphthalen-1-one
SMILESCOc1cc(O)c2c(c1)C=C(CO)CC2=O
InChIInChI=1S/C12H12O4/c1-16-9-4-8-2-7(6-13)3-10(14)12(8)11(15)5-9/h2,4-5,13,15H,3,6H2,1H3
InChIKeyTVUMLIORLMWIRL-UHFFFAOYSA-N
XLogP1.36
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.22
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 8-hydroxy-3-(hydroxymethyl)-6-methoxy-2H-naphthalen-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 8-hydroxy-3-(hydroxymethyl)-6-methoxy-2H-naphthalen-1-one?
The IUPAC name of 8-hydroxy-3-(hydroxymethyl)-6-methoxy-2H-naphthalen-1-one (CID 73010949) is 8-hydroxy-3-(hydroxymethyl)-6-methoxy-2H-naphthalen-1-one.
What is the SMILES notation for 8-hydroxy-3-(hydroxymethyl)-6-methoxy-2H-naphthalen-1-one?
The canonical SMILES for 8-hydroxy-3-(hydroxymethyl)-6-methoxy-2H-naphthalen-1-one is COc1cc(O)c2c(c1)C=C(CO)CC2=O.
What is the InChIKey of 8-hydroxy-3-(hydroxymethyl)-6-methoxy-2H-naphthalen-1-one?
The InChIKey is TVUMLIORLMWIRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O4/c1-16-9-4-8-2-7(6-13)3-10(14)12(8)11(15)5-9/h2,4-5,13,15H,3,6H2,1H3.
What are the key properties of 8-hydroxy-3-(hydroxymethyl)-6-methoxy-2H-naphthalen-1-one?
8-hydroxy-3-(hydroxymethyl)-6-methoxy-2H-naphthalen-1-one has a molecular weight of 220.22 g/mol, XLogP of 1.36, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-hydroxy-3-(hydroxymethyl)-6-methoxy-2H-naphthalen-1-one is sourced from PubChem (CID 73010949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).