(1R,3Z,7S)-4,11-dimethyl-8-oxabicyclo[5.2.2]undec-3-ene-9,10-dione

C12H16O3 — CID 134831139

IUPAC(1R,3Z,7S)-4,11-dimethyl-8-oxabicyclo[5.2.2]undec-3-ene-9,10-dione
SMILESC/C1=C/C[C@H]2C(=O)O[C@@H](CC1)C(C)C2=O
InChIInChI=1S/C12H16O3/c1-7-3-5-9-11(13)8(2)10(6-4-7)15-12(9)14/h3,8-10H,4-6H2,1-2H3/b7-3-/t8?,9-,10+/m1/s1
InChIKeyJWGUQIHNERHUIA-GXIVCILASA-N
MW208.26 g/mol
LogP1.86
Rot. Bonds

About (1R,3Z,7S)-4,11-dimethyl-8-oxabicyclo[5.2.2]undec-3-ene-9,10-dione

(1R,3Z,7S)-4,11-dimethyl-8-oxabicyclo[5.2.2]undec-3-ene-9,10-dione (PubChem CID 134831139) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is (1R,3Z,7S)-4,11-dimethyl-8-oxabicyclo[5.2.2]undec-3-ene-9,10-dione.

Molecular Properties

Compound Name(1R,3Z,7S)-4,11-dimethyl-8-oxabicyclo[5.2.2]undec-3-ene-9,10-dione
PubChem CID134831139
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name(1R,3Z,7S)-4,11-dimethyl-8-oxabicyclo[5.2.2]undec-3-ene-9,10-dione
SMILESC/C1=C/C[C@H]2C(=O)O[C@@H](CC1)C(C)C2=O
InChIInChI=1S/C12H16O3/c1-7-3-5-9-11(13)8(2)10(6-4-7)15-12(9)14/h3,8-10H,4-6H2,1-2H3/b7-3-/t8?,9-,10+/m1/s1
InChIKeyJWGUQIHNERHUIA-GXIVCILASA-N
XLogP1.86
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,3Z,7S)-4,11-dimethyl-8-oxabicyclo[5.2.2]undec-3-ene-9,10-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3Z,7S)-4,11-dimethyl-8-oxabicyclo[5.2.2]undec-3-ene-9,10-dione?
The IUPAC name of (1R,3Z,7S)-4,11-dimethyl-8-oxabicyclo[5.2.2]undec-3-ene-9,10-dione (CID 134831139) is (1R,3Z,7S)-4,11-dimethyl-8-oxabicyclo[5.2.2]undec-3-ene-9,10-dione.
What is the SMILES notation for (1R,3Z,7S)-4,11-dimethyl-8-oxabicyclo[5.2.2]undec-3-ene-9,10-dione?
The canonical SMILES for (1R,3Z,7S)-4,11-dimethyl-8-oxabicyclo[5.2.2]undec-3-ene-9,10-dione is C/C1=C/C[C@H]2C(=O)O[C@@H](CC1)C(C)C2=O.
What is the InChIKey of (1R,3Z,7S)-4,11-dimethyl-8-oxabicyclo[5.2.2]undec-3-ene-9,10-dione?
The InChIKey is JWGUQIHNERHUIA-GXIVCILASA-N. The full InChI is InChI=1S/C12H16O3/c1-7-3-5-9-11(13)8(2)10(6-4-7)15-12(9)14/h3,8-10H,4-6H2,1-2H3/b7-3-/t8?,9-,10+/m1/s1.
What are the key properties of (1R,3Z,7S)-4,11-dimethyl-8-oxabicyclo[5.2.2]undec-3-ene-9,10-dione?
(1R,3Z,7S)-4,11-dimethyl-8-oxabicyclo[5.2.2]undec-3-ene-9,10-dione has a molecular weight of 208.26 g/mol, XLogP of 1.86, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3Z,7S)-4,11-dimethyl-8-oxabicyclo[5.2.2]undec-3-ene-9,10-dione is sourced from PubChem (CID 134831139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).