ethyl (1R,5S)-4,4-dimethyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate

C10H14O4 — CID 14196490

IUPACethyl (1R,5S)-4,4-dimethyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate
SMILESCCOC(=O)[C@@]12C[C@@H]1C(C)(C)OC2=O
InChIInChI=1S/C10H14O4/c1-4-13-7(11)10-5-6(10)9(2,3)14-8(10)12/h6H,4-5H2,1-3H3/t6-,10-/m1/s1
InChIKeyXVIFTIQOLKZNCR-LHLIQPBNSA-N
MW198.22 g/mol
LogP0.89
Rot. Bonds2

About ethyl (1R,5S)-4,4-dimethyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate

ethyl (1R,5S)-4,4-dimethyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate (PubChem CID 14196490) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is ethyl (1R,5S)-4,4-dimethyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R,5S)-4,4-dimethyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate
PubChem CID14196490
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Nameethyl (1R,5S)-4,4-dimethyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate
SMILESCCOC(=O)[C@@]12C[C@@H]1C(C)(C)OC2=O
InChIInChI=1S/C10H14O4/c1-4-13-7(11)10-5-6(10)9(2,3)14-8(10)12/h6H,4-5H2,1-3H3/t6-,10-/m1/s1
InChIKeyXVIFTIQOLKZNCR-LHLIQPBNSA-N
XLogP0.89
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (1R,5S)-4,4-dimethyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate?
The IUPAC name of ethyl (1R,5S)-4,4-dimethyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate (CID 14196490) is ethyl (1R,5S)-4,4-dimethyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate.
What is the SMILES notation for ethyl (1R,5S)-4,4-dimethyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate?
The canonical SMILES for ethyl (1R,5S)-4,4-dimethyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate is CCOC(=O)[C@@]12C[C@@H]1C(C)(C)OC2=O.
What is the InChIKey of ethyl (1R,5S)-4,4-dimethyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate?
The InChIKey is XVIFTIQOLKZNCR-LHLIQPBNSA-N. The full InChI is InChI=1S/C10H14O4/c1-4-13-7(11)10-5-6(10)9(2,3)14-8(10)12/h6H,4-5H2,1-3H3/t6-,10-/m1/s1.
What are the key properties of ethyl (1R,5S)-4,4-dimethyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate?
ethyl (1R,5S)-4,4-dimethyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate has a molecular weight of 198.22 g/mol, XLogP of 0.89, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,5S)-4,4-dimethyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate is sourced from PubChem (CID 14196490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).