[5-(hydroxymethyl)-7-oxabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl]methanol

C9H10O3 — CID 142297625

IUPAC[5-(hydroxymethyl)-7-oxabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl]methanol
SMILESOCc1cc(CO)c2c(c1)CO2
InChIInChI=1S/C9H10O3/c10-3-6-1-7(4-11)9-8(2-6)5-12-9/h1-2,10-11H,3-5H2
InChIKeyQETJFNJVSQBMSB-UHFFFAOYSA-N
MW166.18 g/mol
LogP0.56
Rot. Bonds2

About [5-(hydroxymethyl)-7-oxabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl]methanol

[5-(hydroxymethyl)-7-oxabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl]methanol (PubChem CID 142297625) has the molecular formula C9H10O3 and a molecular weight of 166.18 g/mol. Its IUPAC name is [5-(hydroxymethyl)-7-oxabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl]methanol.

Molecular Properties

Compound Name[5-(hydroxymethyl)-7-oxabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl]methanol
PubChem CID142297625
Molecular FormulaC9H10O3
Molecular Weight166.18 g/mol
Exact Mass166.06
IUPAC Name[5-(hydroxymethyl)-7-oxabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl]methanol
SMILESOCc1cc(CO)c2c(c1)CO2
InChIInChI=1S/C9H10O3/c10-3-6-1-7(4-11)9-8(2-6)5-12-9/h1-2,10-11H,3-5H2
InChIKeyQETJFNJVSQBMSB-UHFFFAOYSA-N
XLogP0.56
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.18
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [5-(hydroxymethyl)-7-oxabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl]methanol 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 [5-(hydroxymethyl)-7-oxabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl]methanol?
The IUPAC name of [5-(hydroxymethyl)-7-oxabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl]methanol (CID 142297625) is [5-(hydroxymethyl)-7-oxabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl]methanol.
What is the SMILES notation for [5-(hydroxymethyl)-7-oxabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl]methanol?
The canonical SMILES for [5-(hydroxymethyl)-7-oxabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl]methanol is OCc1cc(CO)c2c(c1)CO2.
What is the InChIKey of [5-(hydroxymethyl)-7-oxabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl]methanol?
The InChIKey is QETJFNJVSQBMSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O3/c10-3-6-1-7(4-11)9-8(2-6)5-12-9/h1-2,10-11H,3-5H2.
What are the key properties of [5-(hydroxymethyl)-7-oxabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl]methanol?
[5-(hydroxymethyl)-7-oxabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl]methanol has a molecular weight of 166.18 g/mol, XLogP of 0.56, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(hydroxymethyl)-7-oxabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl]methanol is sourced from PubChem (CID 142297625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).