(1R,7R)-1,4,4-trimethyl-8-oxabicyclo[5.1.0]oct-5-en-2-one

C10H14O2 — CID 130765223

IUPAC(1R,7R)-1,4,4-trimethyl-8-oxabicyclo[5.1.0]oct-5-en-2-one
SMILESCC1(C)C=C[C@H]2O[C@@]2(C)C(=O)C1
InChIInChI=1S/C10H14O2/c1-9(2)5-4-8-10(3,12-8)7(11)6-9/h4-5,8H,6H2,1-3H3/t8-,10+/m1/s1
InChIKeyUYVBWZVKGXWRKW-SCZZXKLOSA-N
MW166.22 g/mol
LogP1.70
Rot. Bonds

About (1R,7R)-1,4,4-trimethyl-8-oxabicyclo[5.1.0]oct-5-en-2-one

(1R,7R)-1,4,4-trimethyl-8-oxabicyclo[5.1.0]oct-5-en-2-one (PubChem CID 130765223) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is (1R,7R)-1,4,4-trimethyl-8-oxabicyclo[5.1.0]oct-5-en-2-one.

Molecular Properties

Compound Name(1R,7R)-1,4,4-trimethyl-8-oxabicyclo[5.1.0]oct-5-en-2-one
PubChem CID130765223
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name(1R,7R)-1,4,4-trimethyl-8-oxabicyclo[5.1.0]oct-5-en-2-one
SMILESCC1(C)C=C[C@H]2O[C@@]2(C)C(=O)C1
InChIInChI=1S/C10H14O2/c1-9(2)5-4-8-10(3,12-8)7(11)6-9/h4-5,8H,6H2,1-3H3/t8-,10+/m1/s1
InChIKeyUYVBWZVKGXWRKW-SCZZXKLOSA-N
XLogP1.70
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,4,4-Trimethyl-8-oxabicyclo[5.1.0]oct-5-en-2-one
CID 12596066
(1S,5S)-1,4,4-trimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 131163949
1-(7-Oxabicyclo[4.1.0]hepta-2,4-dien-1-yl)propan-1-one
CID 140997049
1,4,4-Trimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 12922074
2,2-dimethyl-1-[(2S,3R)-3-[(E)-prop-1-enyl]oxiran-2-yl]propan-1-one
CID 52936564

Frequently Asked Questions

What is the IUPAC name of (1R,7R)-1,4,4-trimethyl-8-oxabicyclo[5.1.0]oct-5-en-2-one?
The IUPAC name of (1R,7R)-1,4,4-trimethyl-8-oxabicyclo[5.1.0]oct-5-en-2-one (CID 130765223) is (1R,7R)-1,4,4-trimethyl-8-oxabicyclo[5.1.0]oct-5-en-2-one.
What is the SMILES notation for (1R,7R)-1,4,4-trimethyl-8-oxabicyclo[5.1.0]oct-5-en-2-one?
The canonical SMILES for (1R,7R)-1,4,4-trimethyl-8-oxabicyclo[5.1.0]oct-5-en-2-one is CC1(C)C=C[C@H]2O[C@@]2(C)C(=O)C1.
What is the InChIKey of (1R,7R)-1,4,4-trimethyl-8-oxabicyclo[5.1.0]oct-5-en-2-one?
The InChIKey is UYVBWZVKGXWRKW-SCZZXKLOSA-N. The full InChI is InChI=1S/C10H14O2/c1-9(2)5-4-8-10(3,12-8)7(11)6-9/h4-5,8H,6H2,1-3H3/t8-,10+/m1/s1.
What are the key properties of (1R,7R)-1,4,4-trimethyl-8-oxabicyclo[5.1.0]oct-5-en-2-one?
(1R,7R)-1,4,4-trimethyl-8-oxabicyclo[5.1.0]oct-5-en-2-one has a molecular weight of 166.22 g/mol, XLogP of 1.70, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,7R)-1,4,4-trimethyl-8-oxabicyclo[5.1.0]oct-5-en-2-one is sourced from PubChem (CID 130765223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).