[(1R,2R,3R,4S)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methanol

C8H12O3 — CID 12042021

IUPAC[(1R,2R,3R,4S)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methanol
SMILESOC[C@H]1[C@H](CO)[C@H]2C=C[C@@H]1O2
InChIInChI=1S/C8H12O3/c9-3-5-6(4-10)8-2-1-7(5)11-8/h1-2,5-10H,3-4H2/t5-,6-,7-,8+/m0/s1
InChIKeyMOBDXLOZNRUIIF-DKXJUACHSA-N
MW156.18 g/mol
LogP-0.46
Rot. Bonds2

About [(1R,2R,3R,4S)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methanol

[(1R,2R,3R,4S)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methanol (PubChem CID 12042021) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is [(1R,2R,3R,4S)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methanol.

Molecular Properties

Compound Name[(1R,2R,3R,4S)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methanol
PubChem CID12042021
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Name[(1R,2R,3R,4S)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methanol
SMILESOC[C@H]1[C@H](CO)[C@H]2C=C[C@@H]1O2
InChIInChI=1S/C8H12O3/c9-3-5-6(4-10)8-2-1-7(5)11-8/h1-2,5-10H,3-4H2/t5-,6-,7-,8+/m0/s1
InChIKeyMOBDXLOZNRUIIF-DKXJUACHSA-N
XLogP-0.46
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 5-0.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1R,2R,3R,4S)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-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 [(1R,2R,3R,4S)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methanol?
The IUPAC name of [(1R,2R,3R,4S)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methanol (CID 12042021) is [(1R,2R,3R,4S)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methanol.
What is the SMILES notation for [(1R,2R,3R,4S)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methanol?
The canonical SMILES for [(1R,2R,3R,4S)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methanol is OC[C@H]1[C@H](CO)[C@H]2C=C[C@@H]1O2.
What is the InChIKey of [(1R,2R,3R,4S)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methanol?
The InChIKey is MOBDXLOZNRUIIF-DKXJUACHSA-N. The full InChI is InChI=1S/C8H12O3/c9-3-5-6(4-10)8-2-1-7(5)11-8/h1-2,5-10H,3-4H2/t5-,6-,7-,8+/m0/s1.
What are the key properties of [(1R,2R,3R,4S)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methanol?
[(1R,2R,3R,4S)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methanol has a molecular weight of 156.18 g/mol, XLogP of -0.46, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3R,4S)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methanol is sourced from PubChem (CID 12042021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).