ethyl (1S,5R)-6-oxabicyclo[3.1.0]hexane-3-carboxylate

C8H12O3 — CID 10583016

IUPACethyl (1S,5R)-6-oxabicyclo[3.1.0]hexane-3-carboxylate
SMILESCCOC(=O)C1C[C@@H]2O[C@@H]2C1
InChIInChI=1S/C8H12O3/c1-2-10-8(9)5-3-6-7(4-5)11-6/h5-7H,2-4H2,1H3/t5?,6-,7+
InChIKeyBFZADIYBHRMTFZ-DGUCWDHESA-N
MW156.18 g/mol
LogP0.73
Rot. Bonds2

About ethyl (1S,5R)-6-oxabicyclo[3.1.0]hexane-3-carboxylate

ethyl (1S,5R)-6-oxabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 10583016) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is ethyl (1S,5R)-6-oxabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

Compound Nameethyl (1S,5R)-6-oxabicyclo[3.1.0]hexane-3-carboxylate
PubChem CID10583016
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Nameethyl (1S,5R)-6-oxabicyclo[3.1.0]hexane-3-carboxylate
SMILESCCOC(=O)C1C[C@@H]2O[C@@H]2C1
InChIInChI=1S/C8H12O3/c1-2-10-8(9)5-3-6-7(4-5)11-6/h5-7H,2-4H2,1H3/t5?,6-,7+
InChIKeyBFZADIYBHRMTFZ-DGUCWDHESA-N
XLogP0.73
TPSA38.83 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 ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Methyl 6-oxabicyclo[3.1.0]hexane-3-carboxylate
CID 13173315
Ethyl 3-hydroxycyclopentanecarboxylate
CID 53407781
methyl 2-{6-oxabicyclo[3.1.0]hexan-2-yl}acetate, Mixture of diastereomers
CID 73120746
6-Oxabicyclo[3.1.0]hexane-3-carboxylic acid
CID 45382263
methyl 2-fluoro-2-[(1R,2S,5S)-6-oxabicyclo[3.1.0]hexan-2-yl]acetate
CID 88891190
methyl (3R)-3-(2,2-difluoroethoxy)cyclopentane-1-carboxylate
CID 89372149
Methyl 2-fluoro-2-(6-oxabicyclo[3.1.0]hexan-2-yl)acetate
CID 143048725
methyl (4S)-3-fluoro-4-methoxycyclopentane-1-carboxylate
CID 169566198
methyl 2-[(1S,2S,5R)-6-oxabicyclo[3.1.0]hexan-2-yl]acetate
CID 11084122
methyl 2-[(1R,2S,5S)-6-oxabicyclo[3.1.0]hexan-2-yl]acetate
CID 11829685
Methyl 2-(2-methyl-6-oxabicyclo[3.1.0]hexan-2-yl)acetate
CID 13163798
ethyl 2-[(1R,2S,5S)-6-oxabicyclo[3.1.0]hexan-2-yl]acetate
CID 101839840

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,5R)-6-oxabicyclo[3.1.0]hexane-3-carboxylate?
The IUPAC name of ethyl (1S,5R)-6-oxabicyclo[3.1.0]hexane-3-carboxylate (CID 10583016) is ethyl (1S,5R)-6-oxabicyclo[3.1.0]hexane-3-carboxylate.
What is the SMILES notation for ethyl (1S,5R)-6-oxabicyclo[3.1.0]hexane-3-carboxylate?
The canonical SMILES for ethyl (1S,5R)-6-oxabicyclo[3.1.0]hexane-3-carboxylate is CCOC(=O)C1C[C@@H]2O[C@@H]2C1.
What is the InChIKey of ethyl (1S,5R)-6-oxabicyclo[3.1.0]hexane-3-carboxylate?
The InChIKey is BFZADIYBHRMTFZ-DGUCWDHESA-N. The full InChI is InChI=1S/C8H12O3/c1-2-10-8(9)5-3-6-7(4-5)11-6/h5-7H,2-4H2,1H3/t5?,6-,7+.
What are the key properties of ethyl (1S,5R)-6-oxabicyclo[3.1.0]hexane-3-carboxylate?
ethyl (1S,5R)-6-oxabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 156.18 g/mol, XLogP of 0.73, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,5R)-6-oxabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 10583016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).