(1R,4S,7R,8S)-7,8-dimethyl-2-oxabicyclo[2.2.2]oct-5-en-3-one

C9H12O2 — CID 10909755

IUPAC(1R,4S,7R,8S)-7,8-dimethyl-2-oxabicyclo[2.2.2]oct-5-en-3-one
SMILESC[C@@H]1[C@H](C)[C@@H]2C=C[C@H]1OC2=O
InChIInChI=1S/C9H12O2/c1-5-6(2)8-4-3-7(5)9(10)11-8/h3-8H,1-2H3/t5-,6+,7-,8+/m0/s1
InChIKeyXGZIBWZKOBRWQN-FKSUSPILSA-N
MW152.19 g/mol
LogP1.37
Rot. Bonds

About (1R,4S,7R,8S)-7,8-dimethyl-2-oxabicyclo[2.2.2]oct-5-en-3-one

(1R,4S,7R,8S)-7,8-dimethyl-2-oxabicyclo[2.2.2]oct-5-en-3-one (PubChem CID 10909755) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is (1R,4S,7R,8S)-7,8-dimethyl-2-oxabicyclo[2.2.2]oct-5-en-3-one.

Molecular Properties

Compound Name(1R,4S,7R,8S)-7,8-dimethyl-2-oxabicyclo[2.2.2]oct-5-en-3-one
PubChem CID10909755
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Name(1R,4S,7R,8S)-7,8-dimethyl-2-oxabicyclo[2.2.2]oct-5-en-3-one
SMILESC[C@@H]1[C@H](C)[C@@H]2C=C[C@H]1OC2=O
InChIInChI=1S/C9H12O2/c1-5-6(2)8-4-3-7(5)9(10)11-8/h3-8H,1-2H3/t5-,6+,7-,8+/m0/s1
InChIKeyXGZIBWZKOBRWQN-FKSUSPILSA-N
XLogP1.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.19
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,4S,7R,8S)-7,8-dimethyl-2-oxabicyclo[2.2.2]oct-5-en-3-one with MolForge

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Launch Full Analysis

Related Compounds

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3,6-dimethyl-1,4-dioxane-2,5-dione
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3,6-dimethyl-1,4-dioxane-2,5-dione;(3S,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione
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CID 101423086
3,6-dimethyl-1,4-dioxane-2,5-dione;(3S,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione;(3R,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione;(3R,6R)-3,6-dimethyl-1,4-dioxane-2,5-dione
CID 163835572
(1R,2R,6S,7S)-10-methyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
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(1S,2S,5R,6S)-3,7-diazatricyclo[4.2.2.22,5]dodeca-9,11-diene-4,8-dione
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CID 100946634
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2-azabicyclo[2.2.0]hex-5-en-3-one
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Frequently Asked Questions

What is the IUPAC name of (1R,4S,7R,8S)-7,8-dimethyl-2-oxabicyclo[2.2.2]oct-5-en-3-one?
The IUPAC name of (1R,4S,7R,8S)-7,8-dimethyl-2-oxabicyclo[2.2.2]oct-5-en-3-one (CID 10909755) is (1R,4S,7R,8S)-7,8-dimethyl-2-oxabicyclo[2.2.2]oct-5-en-3-one.
What is the SMILES notation for (1R,4S,7R,8S)-7,8-dimethyl-2-oxabicyclo[2.2.2]oct-5-en-3-one?
The canonical SMILES for (1R,4S,7R,8S)-7,8-dimethyl-2-oxabicyclo[2.2.2]oct-5-en-3-one is C[C@@H]1[C@H](C)[C@@H]2C=C[C@H]1OC2=O.
What is the InChIKey of (1R,4S,7R,8S)-7,8-dimethyl-2-oxabicyclo[2.2.2]oct-5-en-3-one?
The InChIKey is XGZIBWZKOBRWQN-FKSUSPILSA-N. The full InChI is InChI=1S/C9H12O2/c1-5-6(2)8-4-3-7(5)9(10)11-8/h3-8H,1-2H3/t5-,6+,7-,8+/m0/s1.
What are the key properties of (1R,4S,7R,8S)-7,8-dimethyl-2-oxabicyclo[2.2.2]oct-5-en-3-one?
(1R,4S,7R,8S)-7,8-dimethyl-2-oxabicyclo[2.2.2]oct-5-en-3-one has a molecular weight of 152.19 g/mol, XLogP of 1.37, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,7R,8S)-7,8-dimethyl-2-oxabicyclo[2.2.2]oct-5-en-3-one is sourced from PubChem (CID 10909755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).