(1R,4R)-7,7-dimethyl-1-[(2R)-oxiran-2-yl]bicyclo[2.2.1]heptan-2-one

C11H16O2 — CID 139041416

IUPAC(1R,4R)-7,7-dimethyl-1-[(2R)-oxiran-2-yl]bicyclo[2.2.1]heptan-2-one
SMILESCC1(C)[C@@H]2CC[C@@]1([C@@H]1CO1)C(=O)C2
InChIInChI=1S/C11H16O2/c1-10(2)7-3-4-11(10,8(12)5-7)9-6-13-9/h7,9H,3-6H2,1-2H3/t7-,9+,11+/m1/s1
InChIKeyXQVAIKSHQJZRDD-HDBBIHSSSA-N
MW180.25 g/mol
LogP1.78
Rot. Bonds1

About (1R,4R)-7,7-dimethyl-1-[(2R)-oxiran-2-yl]bicyclo[2.2.1]heptan-2-one

(1R,4R)-7,7-dimethyl-1-[(2R)-oxiran-2-yl]bicyclo[2.2.1]heptan-2-one (PubChem CID 139041416) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is (1R,4R)-7,7-dimethyl-1-[(2R)-oxiran-2-yl]bicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name(1R,4R)-7,7-dimethyl-1-[(2R)-oxiran-2-yl]bicyclo[2.2.1]heptan-2-one
PubChem CID139041416
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name(1R,4R)-7,7-dimethyl-1-[(2R)-oxiran-2-yl]bicyclo[2.2.1]heptan-2-one
SMILESCC1(C)[C@@H]2CC[C@@]1([C@@H]1CO1)C(=O)C2
InChIInChI=1S/C11H16O2/c1-10(2)7-3-4-11(10,8(12)5-7)9-6-13-9/h7,9H,3-6H2,1-2H3/t7-,9+,11+/m1/s1
InChIKeyXQVAIKSHQJZRDD-HDBBIHSSSA-N
XLogP1.78
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,4R)-7,7-dimethyl-1-[(2R)-oxiran-2-yl]bicyclo[2.2.1]heptan-2-one?
The IUPAC name of (1R,4R)-7,7-dimethyl-1-[(2R)-oxiran-2-yl]bicyclo[2.2.1]heptan-2-one (CID 139041416) is (1R,4R)-7,7-dimethyl-1-[(2R)-oxiran-2-yl]bicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for (1R,4R)-7,7-dimethyl-1-[(2R)-oxiran-2-yl]bicyclo[2.2.1]heptan-2-one?
The canonical SMILES for (1R,4R)-7,7-dimethyl-1-[(2R)-oxiran-2-yl]bicyclo[2.2.1]heptan-2-one is CC1(C)[C@@H]2CC[C@@]1([C@@H]1CO1)C(=O)C2.
What is the InChIKey of (1R,4R)-7,7-dimethyl-1-[(2R)-oxiran-2-yl]bicyclo[2.2.1]heptan-2-one?
The InChIKey is XQVAIKSHQJZRDD-HDBBIHSSSA-N. The full InChI is InChI=1S/C11H16O2/c1-10(2)7-3-4-11(10,8(12)5-7)9-6-13-9/h7,9H,3-6H2,1-2H3/t7-,9+,11+/m1/s1.
What are the key properties of (1R,4R)-7,7-dimethyl-1-[(2R)-oxiran-2-yl]bicyclo[2.2.1]heptan-2-one?
(1R,4R)-7,7-dimethyl-1-[(2R)-oxiran-2-yl]bicyclo[2.2.1]heptan-2-one has a molecular weight of 180.25 g/mol, XLogP of 1.78, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R)-7,7-dimethyl-1-[(2R)-oxiran-2-yl]bicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 139041416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).