(1S,6R)-1,2,2,4,5,6-hexamethyl-7-oxabicyclo[4.1.0]hept-4-en-3-one

C12H18O2 — CID 10774196

IUPAC(1S,6R)-1,2,2,4,5,6-hexamethyl-7-oxabicyclo[4.1.0]hept-4-en-3-one
SMILESCC1=C(C)[C@@]2(C)O[C@@]2(C)C(C)(C)C1=O
InChIInChI=1S/C12H18O2/c1-7-8(2)11(5)12(6,14-11)10(3,4)9(7)13/h1-6H3/t11-,12+/m1/s1
InChIKeyUAGXTSPZMIYODP-NEPJUHHUSA-N
MW194.27 g/mol
LogP2.48
Rot. Bonds

About (1S,6R)-1,2,2,4,5,6-hexamethyl-7-oxabicyclo[4.1.0]hept-4-en-3-one

(1S,6R)-1,2,2,4,5,6-hexamethyl-7-oxabicyclo[4.1.0]hept-4-en-3-one (PubChem CID 10774196) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is (1S,6R)-1,2,2,4,5,6-hexamethyl-7-oxabicyclo[4.1.0]hept-4-en-3-one.

Molecular Properties

Compound Name(1S,6R)-1,2,2,4,5,6-hexamethyl-7-oxabicyclo[4.1.0]hept-4-en-3-one
PubChem CID10774196
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name(1S,6R)-1,2,2,4,5,6-hexamethyl-7-oxabicyclo[4.1.0]hept-4-en-3-one
SMILESCC1=C(C)[C@@]2(C)O[C@@]2(C)C(C)(C)C1=O
InChIInChI=1S/C12H18O2/c1-7-8(2)11(5)12(6,14-11)10(3,4)9(7)13/h1-6H3/t11-,12+/m1/s1
InChIKeyUAGXTSPZMIYODP-NEPJUHHUSA-N
XLogP2.48
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,6R)-1,2,2,4,5,6-hexamethyl-7-oxabicyclo[4.1.0]hept-4-en-3-one with MolForge

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Related Compounds

4,6-Di-tert-butyl-7-oxabicyclo[4.1.0]hept-4-ene-2,3-dione
CID 329333
(5R)-1,2-diethyl-12-oxadispiro[4.0.56.15]dodec-1-en-3-one
CID 102190721
1,2,2,4,5,6-Hexamethyl-7-oxabicyclo[4.1.0]hept-4-en-3-one
CID 539816
2,2,6-Trimethyl-1-(3-oxo-but-1-enyl)-7-oxa-bicyclo[4.1.0]hept-4-en-3-one
CID 5363805
Ethane;6-ethyl-1,5-dimethyl-7-oxabicyclo[4.1.0]hept-4-en-3-one;propane
CID 143197082
1,5-Dimethyl-6-propan-2-yl-7-oxabicyclo[4.1.0]hept-4-en-3-one;ethane
CID 143197084
(1S,6R)-1,5,6-trimethyl-7-oxabicyclo[4.1.0]hept-4-en-3-one
CID 164013057
1,5-Di-tert-butyl-7-oxabicyclo[4.1.0]hept-4-ene-2,3-dione
CID 15667958
2,2,4,5-Tetramethyl-1-oxaspiro[2.4]hept-4-en-6-one
CID 71507299
2,2,4,5,6-Pentamethyl-7-oxabicyclo[4.1.0]hept-4-en-3-one
CID 85897957
1,2,2,4,6-Pentamethyl-7-oxabicyclo[4.1.0]hept-4-en-3-one
CID 85897962
(3R)-2,2,4,5-tetramethyl-1-oxaspiro[2.4]hept-4-en-6-one
CID 102190720

Frequently Asked Questions

What is the IUPAC name of (1S,6R)-1,2,2,4,5,6-hexamethyl-7-oxabicyclo[4.1.0]hept-4-en-3-one?
The IUPAC name of (1S,6R)-1,2,2,4,5,6-hexamethyl-7-oxabicyclo[4.1.0]hept-4-en-3-one (CID 10774196) is (1S,6R)-1,2,2,4,5,6-hexamethyl-7-oxabicyclo[4.1.0]hept-4-en-3-one.
What is the SMILES notation for (1S,6R)-1,2,2,4,5,6-hexamethyl-7-oxabicyclo[4.1.0]hept-4-en-3-one?
The canonical SMILES for (1S,6R)-1,2,2,4,5,6-hexamethyl-7-oxabicyclo[4.1.0]hept-4-en-3-one is CC1=C(C)[C@@]2(C)O[C@@]2(C)C(C)(C)C1=O.
What is the InChIKey of (1S,6R)-1,2,2,4,5,6-hexamethyl-7-oxabicyclo[4.1.0]hept-4-en-3-one?
The InChIKey is UAGXTSPZMIYODP-NEPJUHHUSA-N. The full InChI is InChI=1S/C12H18O2/c1-7-8(2)11(5)12(6,14-11)10(3,4)9(7)13/h1-6H3/t11-,12+/m1/s1.
What are the key properties of (1S,6R)-1,2,2,4,5,6-hexamethyl-7-oxabicyclo[4.1.0]hept-4-en-3-one?
(1S,6R)-1,2,2,4,5,6-hexamethyl-7-oxabicyclo[4.1.0]hept-4-en-3-one has a molecular weight of 194.27 g/mol, XLogP of 2.48, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-1,2,2,4,5,6-hexamethyl-7-oxabicyclo[4.1.0]hept-4-en-3-one is sourced from PubChem (CID 10774196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).