[5-(hydroxymethyl)-7-oxabicyclo[4.1.0]heptan-2-yl]methanol

C8H14O3 — CID 18506413

IUPAC[5-(hydroxymethyl)-7-oxabicyclo[4.1.0]heptan-2-yl]methanol
SMILESOCC1CCC(CO)C2OC12
InChIInChI=1S/C8H14O3/c9-3-5-1-2-6(4-10)8-7(5)11-8/h5-10H,1-4H2
InChIKeyIPMFKLDVVLRISO-UHFFFAOYSA-N
MW158.20 g/mol
LogP-0.24
Rot. Bonds2

About [5-(hydroxymethyl)-7-oxabicyclo[4.1.0]heptan-2-yl]methanol

[5-(hydroxymethyl)-7-oxabicyclo[4.1.0]heptan-2-yl]methanol (PubChem CID 18506413) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is [5-(hydroxymethyl)-7-oxabicyclo[4.1.0]heptan-2-yl]methanol.

Molecular Properties

Compound Name[5-(hydroxymethyl)-7-oxabicyclo[4.1.0]heptan-2-yl]methanol
PubChem CID18506413
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Name[5-(hydroxymethyl)-7-oxabicyclo[4.1.0]heptan-2-yl]methanol
SMILESOCC1CCC(CO)C2OC12
InChIInChI=1S/C8H14O3/c9-3-5-1-2-6(4-10)8-7(5)11-8/h5-10H,1-4H2
InChIKeyIPMFKLDVVLRISO-UHFFFAOYSA-N
XLogP-0.24
TPSA52.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 5-0.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-(hydroxymethyl)-7-oxabicyclo[4.1.0]heptan-2-yl]methanol?
The IUPAC name of [5-(hydroxymethyl)-7-oxabicyclo[4.1.0]heptan-2-yl]methanol (CID 18506413) is [5-(hydroxymethyl)-7-oxabicyclo[4.1.0]heptan-2-yl]methanol.
What is the SMILES notation for [5-(hydroxymethyl)-7-oxabicyclo[4.1.0]heptan-2-yl]methanol?
The canonical SMILES for [5-(hydroxymethyl)-7-oxabicyclo[4.1.0]heptan-2-yl]methanol is OCC1CCC(CO)C2OC12.
What is the InChIKey of [5-(hydroxymethyl)-7-oxabicyclo[4.1.0]heptan-2-yl]methanol?
The InChIKey is IPMFKLDVVLRISO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3/c9-3-5-1-2-6(4-10)8-7(5)11-8/h5-10H,1-4H2.
What are the key properties of [5-(hydroxymethyl)-7-oxabicyclo[4.1.0]heptan-2-yl]methanol?
[5-(hydroxymethyl)-7-oxabicyclo[4.1.0]heptan-2-yl]methanol has a molecular weight of 158.20 g/mol, XLogP of -0.24, 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[4.1.0]heptan-2-yl]methanol is sourced from PubChem (CID 18506413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).