(1R,7R)-1-hex-1-ynyl-8-oxabicyclo[5.1.0]octane

C13H20O — CID 134897953

IUPAC(1R,7R)-1-hex-1-ynyl-8-oxabicyclo[5.1.0]octane
SMILESCCCCC#C[C@]12CCCCC[C@H]1O2
InChIInChI=1S/C13H20O/c1-2-3-4-7-10-13-11-8-5-6-9-12(13)14-13/h12H,2-6,8-9,11H2,1H3/t12-,13+/m1/s1
InChIKeyRGXFYBFNJVGZCY-OLZOCXBDSA-N
MW192.30 g/mol
LogP3.28
Rot. Bonds2

About (1R,7R)-1-hex-1-ynyl-8-oxabicyclo[5.1.0]octane

(1R,7R)-1-hex-1-ynyl-8-oxabicyclo[5.1.0]octane (PubChem CID 134897953) has the molecular formula C13H20O and a molecular weight of 192.30 g/mol. Its IUPAC name is (1R,7R)-1-hex-1-ynyl-8-oxabicyclo[5.1.0]octane.

Molecular Properties

Compound Name(1R,7R)-1-hex-1-ynyl-8-oxabicyclo[5.1.0]octane
PubChem CID134897953
Molecular FormulaC13H20O
Molecular Weight192.30 g/mol
Exact Mass192.15
IUPAC Name(1R,7R)-1-hex-1-ynyl-8-oxabicyclo[5.1.0]octane
SMILESCCCCC#C[C@]12CCCCC[C@H]1O2
InChIInChI=1S/C13H20O/c1-2-3-4-7-10-13-11-8-5-6-9-12(13)14-13/h12H,2-6,8-9,11H2,1H3/t12-,13+/m1/s1
InChIKeyRGXFYBFNJVGZCY-OLZOCXBDSA-N
XLogP3.28
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.30
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,7R)-1-hex-1-ynyl-8-oxabicyclo[5.1.0]octane?
The IUPAC name of (1R,7R)-1-hex-1-ynyl-8-oxabicyclo[5.1.0]octane (CID 134897953) is (1R,7R)-1-hex-1-ynyl-8-oxabicyclo[5.1.0]octane.
What is the SMILES notation for (1R,7R)-1-hex-1-ynyl-8-oxabicyclo[5.1.0]octane?
The canonical SMILES for (1R,7R)-1-hex-1-ynyl-8-oxabicyclo[5.1.0]octane is CCCCC#C[C@]12CCCCC[C@H]1O2.
What is the InChIKey of (1R,7R)-1-hex-1-ynyl-8-oxabicyclo[5.1.0]octane?
The InChIKey is RGXFYBFNJVGZCY-OLZOCXBDSA-N. The full InChI is InChI=1S/C13H20O/c1-2-3-4-7-10-13-11-8-5-6-9-12(13)14-13/h12H,2-6,8-9,11H2,1H3/t12-,13+/m1/s1.
What are the key properties of (1R,7R)-1-hex-1-ynyl-8-oxabicyclo[5.1.0]octane?
(1R,7R)-1-hex-1-ynyl-8-oxabicyclo[5.1.0]octane has a molecular weight of 192.30 g/mol, XLogP of 3.28, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,7R)-1-hex-1-ynyl-8-oxabicyclo[5.1.0]octane is sourced from PubChem (CID 134897953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).