[(1R,3R,6S)-7-oxabicyclo[4.1.0]heptan-3-yl]methanol

C7H12O2 — CID 13310278

IUPAC[(1R,3R,6S)-7-oxabicyclo[4.1.0]heptan-3-yl]methanol
SMILESOC[C@@H]1CC[C@@H]2O[C@@H]2C1
InChIInChI=1S/C7H12O2/c8-4-5-1-2-6-7(3-5)9-6/h5-8H,1-4H2/t5-,6+,7-/m1/s1
InChIKeyNIJZFHNDUJXJMR-DSYKOEDSSA-N
MW128.17 g/mol
LogP0.55
Rot. Bonds1

About [(1R,3R,6S)-7-oxabicyclo[4.1.0]heptan-3-yl]methanol

[(1R,3R,6S)-7-oxabicyclo[4.1.0]heptan-3-yl]methanol (PubChem CID 13310278) has the molecular formula C7H12O2 and a molecular weight of 128.17 g/mol. Its IUPAC name is [(1R,3R,6S)-7-oxabicyclo[4.1.0]heptan-3-yl]methanol.

Molecular Properties

Compound Name[(1R,3R,6S)-7-oxabicyclo[4.1.0]heptan-3-yl]methanol
PubChem CID13310278
Molecular FormulaC7H12O2
Molecular Weight128.17 g/mol
Exact Mass128.08
IUPAC Name[(1R,3R,6S)-7-oxabicyclo[4.1.0]heptan-3-yl]methanol
SMILESOC[C@@H]1CC[C@@H]2O[C@@H]2C1
InChIInChI=1S/C7H12O2/c8-4-5-1-2-6-7(3-5)9-6/h5-8H,1-4H2/t5-,6+,7-/m1/s1
InChIKeyNIJZFHNDUJXJMR-DSYKOEDSSA-N
XLogP0.55
TPSA32.76 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.17
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 [(1R,3R,6S)-7-oxabicyclo[4.1.0]heptan-3-yl]methanol?
The IUPAC name of [(1R,3R,6S)-7-oxabicyclo[4.1.0]heptan-3-yl]methanol (CID 13310278) is [(1R,3R,6S)-7-oxabicyclo[4.1.0]heptan-3-yl]methanol.
What is the SMILES notation for [(1R,3R,6S)-7-oxabicyclo[4.1.0]heptan-3-yl]methanol?
The canonical SMILES for [(1R,3R,6S)-7-oxabicyclo[4.1.0]heptan-3-yl]methanol is OC[C@@H]1CC[C@@H]2O[C@@H]2C1.
What is the InChIKey of [(1R,3R,6S)-7-oxabicyclo[4.1.0]heptan-3-yl]methanol?
The InChIKey is NIJZFHNDUJXJMR-DSYKOEDSSA-N. The full InChI is InChI=1S/C7H12O2/c8-4-5-1-2-6-7(3-5)9-6/h5-8H,1-4H2/t5-,6+,7-/m1/s1.
What are the key properties of [(1R,3R,6S)-7-oxabicyclo[4.1.0]heptan-3-yl]methanol?
[(1R,3R,6S)-7-oxabicyclo[4.1.0]heptan-3-yl]methanol has a molecular weight of 128.17 g/mol, XLogP of 0.55, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R,6S)-7-oxabicyclo[4.1.0]heptan-3-yl]methanol is sourced from PubChem (CID 13310278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).