1-[(1R,7S)-8-oxabicyclo[5.1.0]octan-1-yl]propan-1-one

C10H16O2 — CID 130994606

IUPAC1-[(1R,7S)-8-oxabicyclo[5.1.0]octan-1-yl]propan-1-one
SMILESCCC(=O)[C@@]12CCCCC[C@@H]1O2
InChIInChI=1S/C10H16O2/c1-2-8(11)10-7-5-3-4-6-9(10)12-10/h9H,2-7H2,1H3/t9-,10-/m0/s1
InChIKeyPTFIJUCTKVHWKN-UWVGGRQHSA-N
MW168.24 g/mol
LogP2.07
Rot. Bonds2

About 1-[(1R,7S)-8-oxabicyclo[5.1.0]octan-1-yl]propan-1-one

1-[(1R,7S)-8-oxabicyclo[5.1.0]octan-1-yl]propan-1-one (PubChem CID 130994606) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is 1-[(1R,7S)-8-oxabicyclo[5.1.0]octan-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[(1R,7S)-8-oxabicyclo[5.1.0]octan-1-yl]propan-1-one
PubChem CID130994606
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name1-[(1R,7S)-8-oxabicyclo[5.1.0]octan-1-yl]propan-1-one
SMILESCCC(=O)[C@@]12CCCCC[C@@H]1O2
InChIInChI=1S/C10H16O2/c1-2-8(11)10-7-5-3-4-6-9(10)12-10/h9H,2-7H2,1H3/t9-,10-/m0/s1
InChIKeyPTFIJUCTKVHWKN-UWVGGRQHSA-N
XLogP2.07
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[(1R,7S)-8-oxabicyclo[5.1.0]octan-1-yl]propan-1-one 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 1-[(1R,7S)-8-oxabicyclo[5.1.0]octan-1-yl]propan-1-one?
The IUPAC name of 1-[(1R,7S)-8-oxabicyclo[5.1.0]octan-1-yl]propan-1-one (CID 130994606) is 1-[(1R,7S)-8-oxabicyclo[5.1.0]octan-1-yl]propan-1-one.
What is the SMILES notation for 1-[(1R,7S)-8-oxabicyclo[5.1.0]octan-1-yl]propan-1-one?
The canonical SMILES for 1-[(1R,7S)-8-oxabicyclo[5.1.0]octan-1-yl]propan-1-one is CCC(=O)[C@@]12CCCCC[C@@H]1O2.
What is the InChIKey of 1-[(1R,7S)-8-oxabicyclo[5.1.0]octan-1-yl]propan-1-one?
The InChIKey is PTFIJUCTKVHWKN-UWVGGRQHSA-N. The full InChI is InChI=1S/C10H16O2/c1-2-8(11)10-7-5-3-4-6-9(10)12-10/h9H,2-7H2,1H3/t9-,10-/m0/s1.
What are the key properties of 1-[(1R,7S)-8-oxabicyclo[5.1.0]octan-1-yl]propan-1-one?
1-[(1R,7S)-8-oxabicyclo[5.1.0]octan-1-yl]propan-1-one has a molecular weight of 168.24 g/mol, XLogP of 2.07, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,7S)-8-oxabicyclo[5.1.0]octan-1-yl]propan-1-one is sourced from PubChem (CID 130994606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).