ethyl (1S,3R,5S,6S)-3-butyl-4-oxo-2-oxabicyclo[3.1.0]hexane-6-carboxylate

C12H18O4 — CID 56850176

IUPACethyl (1S,3R,5S,6S)-3-butyl-4-oxo-2-oxabicyclo[3.1.0]hexane-6-carboxylate
SMILESCCCC[C@H]1O[C@@H]2[C@@H](C(=O)OCC)[C@@H]2C1=O
InChIInChI=1S/C12H18O4/c1-3-5-6-7-10(13)8-9(11(8)16-7)12(14)15-4-2/h7-9,11H,3-6H2,1-2H3/t7-,8-,9+,11+/m1/s1
InChIKeyNTXRODQRQAQPMN-REIXXSIJSA-N
MW226.27 g/mol
LogP1.32
Rot. Bonds5

About ethyl (1S,3R,5S,6S)-3-butyl-4-oxo-2-oxabicyclo[3.1.0]hexane-6-carboxylate

ethyl (1S,3R,5S,6S)-3-butyl-4-oxo-2-oxabicyclo[3.1.0]hexane-6-carboxylate (PubChem CID 56850176) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is ethyl (1S,3R,5S,6S)-3-butyl-4-oxo-2-oxabicyclo[3.1.0]hexane-6-carboxylate.

Molecular Properties

Compound Nameethyl (1S,3R,5S,6S)-3-butyl-4-oxo-2-oxabicyclo[3.1.0]hexane-6-carboxylate
PubChem CID56850176
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Nameethyl (1S,3R,5S,6S)-3-butyl-4-oxo-2-oxabicyclo[3.1.0]hexane-6-carboxylate
SMILESCCCC[C@H]1O[C@@H]2[C@@H](C(=O)OCC)[C@@H]2C1=O
InChIInChI=1S/C12H18O4/c1-3-5-6-7-10(13)8-9(11(8)16-7)12(14)15-4-2/h7-9,11H,3-6H2,1-2H3/t7-,8-,9+,11+/m1/s1
InChIKeyNTXRODQRQAQPMN-REIXXSIJSA-N
XLogP1.32
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl (1S,3R,5S,6S)-3-butyl-4-oxo-2-oxabicyclo[3.1.0]hexane-6-carboxylate with MolForge

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Related Compounds

ethyl 2,3-dihexylcyclopropane-1-carboxylate
CID 101157938
ethyl 3-hydroxy-2-oxobicyclo[3.1.0]hexane-6-carboxylate
CID 66727794
ethyl 2-butyl-8-methyl-3-oxo-1-oxa-8-azaspiro[4.5]decane-4-carboxylate
CID 10063221
ethyl (1R,2R,3S)-2-methyl-3-pentylcyclopropane-1-carboxylate
CID 140932694
ethyl (2R,3S,4S)-2-butyl-4-ethenyl-5-hydroxyoxolane-3-carboxylate
CID 25058567
ethyl 5-butyl-2-oxo-1,3-oxazolidine-4-carboxylate
CID 139842666
ethyl (4S)-4-methyl-3-oxooxetane-2-carboxylate
CID 155820495
ethyl (4R)-4-methyl-3-oxooxetane-2-carboxylate
CID 154577176
diethyl (1S,4R)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 102122255
ethyl 3-ethyl-2-oxobicyclo[3.1.0]hexane-6-carboxylate
CID 67718407
diethyl 3,4-dimethylcyclobutane-1,2-dicarboxylate
CID 121013896
3-butyloxiran-2-one
CID 18762090

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,3R,5S,6S)-3-butyl-4-oxo-2-oxabicyclo[3.1.0]hexane-6-carboxylate?
The IUPAC name of ethyl (1S,3R,5S,6S)-3-butyl-4-oxo-2-oxabicyclo[3.1.0]hexane-6-carboxylate (CID 56850176) is ethyl (1S,3R,5S,6S)-3-butyl-4-oxo-2-oxabicyclo[3.1.0]hexane-6-carboxylate.
What is the SMILES notation for ethyl (1S,3R,5S,6S)-3-butyl-4-oxo-2-oxabicyclo[3.1.0]hexane-6-carboxylate?
The canonical SMILES for ethyl (1S,3R,5S,6S)-3-butyl-4-oxo-2-oxabicyclo[3.1.0]hexane-6-carboxylate is CCCC[C@H]1O[C@@H]2[C@@H](C(=O)OCC)[C@@H]2C1=O.
What is the InChIKey of ethyl (1S,3R,5S,6S)-3-butyl-4-oxo-2-oxabicyclo[3.1.0]hexane-6-carboxylate?
The InChIKey is NTXRODQRQAQPMN-REIXXSIJSA-N. The full InChI is InChI=1S/C12H18O4/c1-3-5-6-7-10(13)8-9(11(8)16-7)12(14)15-4-2/h7-9,11H,3-6H2,1-2H3/t7-,8-,9+,11+/m1/s1.
What are the key properties of ethyl (1S,3R,5S,6S)-3-butyl-4-oxo-2-oxabicyclo[3.1.0]hexane-6-carboxylate?
ethyl (1S,3R,5S,6S)-3-butyl-4-oxo-2-oxabicyclo[3.1.0]hexane-6-carboxylate has a molecular weight of 226.27 g/mol, XLogP of 1.32, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,3R,5S,6S)-3-butyl-4-oxo-2-oxabicyclo[3.1.0]hexane-6-carboxylate is sourced from PubChem (CID 56850176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).