ethyl (1S,5S)-2-oxabicyclo[3.1.0]hexane-6-carboxylate

C8H12O3 — CID 134918890

IUPACethyl (1S,5S)-2-oxabicyclo[3.1.0]hexane-6-carboxylate
SMILESCCOC(=O)C1[C@H]2OCC[C@@H]12
InChIInChI=1S/C8H12O3/c1-2-10-8(9)6-5-3-4-11-7(5)6/h5-7H,2-4H2,1H3/t5-,6?,7-/m0/s1
InChIKeyWPWZXGZTADPNQW-LOJRBXKRSA-N
MW156.18 g/mol
LogP0.58
Rot. Bonds2

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

ethyl (1S,5S)-2-oxabicyclo[3.1.0]hexane-6-carboxylate (PubChem CID 134918890) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is ethyl (1S,5S)-2-oxabicyclo[3.1.0]hexane-6-carboxylate.

Molecular Properties

Compound Nameethyl (1S,5S)-2-oxabicyclo[3.1.0]hexane-6-carboxylate
PubChem CID134918890
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Nameethyl (1S,5S)-2-oxabicyclo[3.1.0]hexane-6-carboxylate
SMILESCCOC(=O)C1[C@H]2OCC[C@@H]12
InChIInChI=1S/C8H12O3/c1-2-10-8(9)6-5-3-4-11-7(5)6/h5-7H,2-4H2,1H3/t5-,6?,7-/m0/s1
InChIKeyWPWZXGZTADPNQW-LOJRBXKRSA-N
XLogP0.58
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 50.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl (1S,5S)-2-oxabicyclo[3.1.0]hexane-6-carboxylate?
The IUPAC name of ethyl (1S,5S)-2-oxabicyclo[3.1.0]hexane-6-carboxylate (CID 134918890) is ethyl (1S,5S)-2-oxabicyclo[3.1.0]hexane-6-carboxylate.
What is the SMILES notation for ethyl (1S,5S)-2-oxabicyclo[3.1.0]hexane-6-carboxylate?
The canonical SMILES for ethyl (1S,5S)-2-oxabicyclo[3.1.0]hexane-6-carboxylate is CCOC(=O)C1[C@H]2OCC[C@@H]12.
What is the InChIKey of ethyl (1S,5S)-2-oxabicyclo[3.1.0]hexane-6-carboxylate?
The InChIKey is WPWZXGZTADPNQW-LOJRBXKRSA-N. The full InChI is InChI=1S/C8H12O3/c1-2-10-8(9)6-5-3-4-11-7(5)6/h5-7H,2-4H2,1H3/t5-,6?,7-/m0/s1.
What are the key properties of ethyl (1S,5S)-2-oxabicyclo[3.1.0]hexane-6-carboxylate?
ethyl (1S,5S)-2-oxabicyclo[3.1.0]hexane-6-carboxylate has a molecular weight of 156.18 g/mol, XLogP of 0.58, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,5S)-2-oxabicyclo[3.1.0]hexane-6-carboxylate is sourced from PubChem (CID 134918890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).