(1S,2R,6S,7R)-2,6-dimethyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C11H12O3 — CID 22213827

IUPAC(1S,2R,6S,7R)-2,6-dimethyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESC[C@@]12C(=O)OC(=O)[C@]1(C)[C@@H]1C=C[C@H]2C1
InChIInChI=1S/C11H12O3/c1-10-6-3-4-7(5-6)11(10,2)9(13)14-8(10)12/h3-4,6-7H,5H2,1-2H3/t6-,7+,10+,11-
InChIKeyLONVIZMZIJOMDN-FIPCFZRWSA-N
MW192.21 g/mol
LogP1.29
Rot. Bonds

About (1S,2R,6S,7R)-2,6-dimethyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

(1S,2R,6S,7R)-2,6-dimethyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 22213827) has the molecular formula C11H12O3 and a molecular weight of 192.21 g/mol. Its IUPAC name is (1S,2R,6S,7R)-2,6-dimethyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1S,2R,6S,7R)-2,6-dimethyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID22213827
Molecular FormulaC11H12O3
Molecular Weight192.21 g/mol
Exact Mass192.08
IUPAC Name(1S,2R,6S,7R)-2,6-dimethyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESC[C@@]12C(=O)OC(=O)[C@]1(C)[C@@H]1C=C[C@H]2C1
InChIInChI=1S/C11H12O3/c1-10-6-3-4-7(5-6)11(10,2)9(13)14-8(10)12/h3-4,6-7H,5H2,1-2H3/t6-,7+,10+,11-
InChIKeyLONVIZMZIJOMDN-FIPCFZRWSA-N
XLogP1.29
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.21
LogP ≤ 51.29
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'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,6S,7R)-2,6-dimethyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (1S,2R,6S,7R)-2,6-dimethyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 22213827) is (1S,2R,6S,7R)-2,6-dimethyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for (1S,2R,6S,7R)-2,6-dimethyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (1S,2R,6S,7R)-2,6-dimethyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is C[C@@]12C(=O)OC(=O)[C@]1(C)[C@@H]1C=C[C@H]2C1.
What is the InChIKey of (1S,2R,6S,7R)-2,6-dimethyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is LONVIZMZIJOMDN-FIPCFZRWSA-N. The full InChI is InChI=1S/C11H12O3/c1-10-6-3-4-7(5-6)11(10,2)9(13)14-8(10)12/h3-4,6-7H,5H2,1-2H3/t6-,7+,10+,11-.
What are the key properties of (1S,2R,6S,7R)-2,6-dimethyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(1S,2R,6S,7R)-2,6-dimethyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 192.21 g/mol, XLogP of 1.29, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6S,7R)-2,6-dimethyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 22213827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).