ethyl (1R,5R,6R)-4-oxo-2-oxabicyclo[3.1.0]hexane-6-carboxylate

C8H10O4 — CID 10749658

IUPACethyl (1R,5R,6R)-4-oxo-2-oxabicyclo[3.1.0]hexane-6-carboxylate
SMILESCCOC(=O)[C@H]1[C@@H]2OCC(=O)[C@@H]21
InChIInChI=1S/C8H10O4/c1-2-11-8(10)6-5-4(9)3-12-7(5)6/h5-7H,2-3H2,1H3/t5-,6-,7-/m1/s1
InChIKeyUQAHHNWCPYFKHC-FSDSQADBSA-N
MW170.16 g/mol
LogP-0.24
Rot. Bonds2

About ethyl (1R,5R,6R)-4-oxo-2-oxabicyclo[3.1.0]hexane-6-carboxylate

ethyl (1R,5R,6R)-4-oxo-2-oxabicyclo[3.1.0]hexane-6-carboxylate (PubChem CID 10749658) has the molecular formula C8H10O4 and a molecular weight of 170.16 g/mol. Its IUPAC name is ethyl (1R,5R,6R)-4-oxo-2-oxabicyclo[3.1.0]hexane-6-carboxylate.

Molecular Properties

Compound Nameethyl (1R,5R,6R)-4-oxo-2-oxabicyclo[3.1.0]hexane-6-carboxylate
PubChem CID10749658
Molecular FormulaC8H10O4
Molecular Weight170.16 g/mol
Exact Mass170.06
IUPAC Nameethyl (1R,5R,6R)-4-oxo-2-oxabicyclo[3.1.0]hexane-6-carboxylate
SMILESCCOC(=O)[C@H]1[C@@H]2OCC(=O)[C@@H]21
InChIInChI=1S/C8H10O4/c1-2-11-8(10)6-5-4(9)3-12-7(5)6/h5-7H,2-3H2,1H3/t5-,6-,7-/m1/s1
InChIKeyUQAHHNWCPYFKHC-FSDSQADBSA-N
XLogP-0.24
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.16
LogP ≤ 5-0.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (1R,5R,6R)-4-oxo-2-oxabicyclo[3.1.0]hexane-6-carboxylate?
The IUPAC name of ethyl (1R,5R,6R)-4-oxo-2-oxabicyclo[3.1.0]hexane-6-carboxylate (CID 10749658) is ethyl (1R,5R,6R)-4-oxo-2-oxabicyclo[3.1.0]hexane-6-carboxylate.
What is the SMILES notation for ethyl (1R,5R,6R)-4-oxo-2-oxabicyclo[3.1.0]hexane-6-carboxylate?
The canonical SMILES for ethyl (1R,5R,6R)-4-oxo-2-oxabicyclo[3.1.0]hexane-6-carboxylate is CCOC(=O)[C@H]1[C@@H]2OCC(=O)[C@@H]21.
What is the InChIKey of ethyl (1R,5R,6R)-4-oxo-2-oxabicyclo[3.1.0]hexane-6-carboxylate?
The InChIKey is UQAHHNWCPYFKHC-FSDSQADBSA-N. The full InChI is InChI=1S/C8H10O4/c1-2-11-8(10)6-5-4(9)3-12-7(5)6/h5-7H,2-3H2,1H3/t5-,6-,7-/m1/s1.
What are the key properties of ethyl (1R,5R,6R)-4-oxo-2-oxabicyclo[3.1.0]hexane-6-carboxylate?
ethyl (1R,5R,6R)-4-oxo-2-oxabicyclo[3.1.0]hexane-6-carboxylate has a molecular weight of 170.16 g/mol, XLogP of -0.24, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,5R,6R)-4-oxo-2-oxabicyclo[3.1.0]hexane-6-carboxylate is sourced from PubChem (CID 10749658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).