5-oxatricyclo[4.1.0.02,4]heptane-1,3-diol

C6H8O3 — CID 91300695

IUPAC5-oxatricyclo[4.1.0.02,4]heptane-1,3-diol
SMILESOC1C2OC3CC3(O)C12
InChIInChI=1S/C6H8O3/c7-4-3-5(4)9-2-1-6(2,3)8/h2-5,7-8H,1H2
InChIKeyNWLFDBDSOHULAY-UHFFFAOYSA-N
MW128.13 g/mol
LogP-1.12
Rot. Bonds

About 5-oxatricyclo[4.1.0.02,4]heptane-1,3-diol

5-oxatricyclo[4.1.0.02,4]heptane-1,3-diol (PubChem CID 91300695) has the molecular formula C6H8O3 and a molecular weight of 128.13 g/mol. Its IUPAC name is 5-oxatricyclo[4.1.0.02,4]heptane-1,3-diol.

Molecular Properties

Compound Name5-oxatricyclo[4.1.0.02,4]heptane-1,3-diol
PubChem CID91300695
Molecular FormulaC6H8O3
Molecular Weight128.13 g/mol
Exact Mass128.05
IUPAC Name5-oxatricyclo[4.1.0.02,4]heptane-1,3-diol
SMILESOC1C2OC3CC3(O)C12
InChIInChI=1S/C6H8O3/c7-4-3-5(4)9-2-1-6(2,3)8/h2-5,7-8H,1H2
InChIKeyNWLFDBDSOHULAY-UHFFFAOYSA-N
XLogP-1.12
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.13
LogP ≤ 5-1.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-oxatricyclo[4.1.0.02,4]heptane-1,3-diol?
The IUPAC name of 5-oxatricyclo[4.1.0.02,4]heptane-1,3-diol (CID 91300695) is 5-oxatricyclo[4.1.0.02,4]heptane-1,3-diol.
What is the SMILES notation for 5-oxatricyclo[4.1.0.02,4]heptane-1,3-diol?
The canonical SMILES for 5-oxatricyclo[4.1.0.02,4]heptane-1,3-diol is OC1C2OC3CC3(O)C12.
What is the InChIKey of 5-oxatricyclo[4.1.0.02,4]heptane-1,3-diol?
The InChIKey is NWLFDBDSOHULAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O3/c7-4-3-5(4)9-2-1-6(2,3)8/h2-5,7-8H,1H2.
What are the key properties of 5-oxatricyclo[4.1.0.02,4]heptane-1,3-diol?
5-oxatricyclo[4.1.0.02,4]heptane-1,3-diol has a molecular weight of 128.13 g/mol, XLogP of -1.12, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxatricyclo[4.1.0.02,4]heptane-1,3-diol is sourced from PubChem (CID 91300695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).