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

C15H16O4 — CID 134952666

IUPACethyl (1R,5S,6R)-6-benzyl-2-oxo-3-oxabicyclo[3.1.0]hexane-6-carboxylate
SMILESCCOC(=O)[C@@]1(Cc2ccccc2)[C@@H]2C(=O)OC[C@@H]21
InChIInChI=1S/C15H16O4/c1-2-18-14(17)15(8-10-6-4-3-5-7-10)11-9-19-13(16)12(11)15/h3-7,11-12H,2,8-9H2,1H3/t11-,12-,15+/m0/s1
InChIKeyATRKTSSNWHTGIU-SLEUVZQESA-N
MW260.29 g/mol
LogP1.58
Rot. Bonds4

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

ethyl (1R,5S,6R)-6-benzyl-2-oxo-3-oxabicyclo[3.1.0]hexane-6-carboxylate (PubChem CID 134952666) has the molecular formula C15H16O4 and a molecular weight of 260.29 g/mol. Its IUPAC name is ethyl (1R,5S,6R)-6-benzyl-2-oxo-3-oxabicyclo[3.1.0]hexane-6-carboxylate.

Molecular Properties

Compound Nameethyl (1R,5S,6R)-6-benzyl-2-oxo-3-oxabicyclo[3.1.0]hexane-6-carboxylate
PubChem CID134952666
Molecular FormulaC15H16O4
Molecular Weight260.29 g/mol
Exact Mass260.10
IUPAC Nameethyl (1R,5S,6R)-6-benzyl-2-oxo-3-oxabicyclo[3.1.0]hexane-6-carboxylate
SMILESCCOC(=O)[C@@]1(Cc2ccccc2)[C@@H]2C(=O)OC[C@@H]21
InChIInChI=1S/C15H16O4/c1-2-18-14(17)15(8-10-6-4-3-5-7-10)11-9-19-13(16)12(11)15/h3-7,11-12H,2,8-9H2,1H3/t11-,12-,15+/m0/s1
InChIKeyATRKTSSNWHTGIU-SLEUVZQESA-N
XLogP1.58
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl (1R,5S,6R)-6-benzyl-2-oxo-3-oxabicyclo[3.1.0]hexane-6-carboxylate?
The IUPAC name of ethyl (1R,5S,6R)-6-benzyl-2-oxo-3-oxabicyclo[3.1.0]hexane-6-carboxylate (CID 134952666) is ethyl (1R,5S,6R)-6-benzyl-2-oxo-3-oxabicyclo[3.1.0]hexane-6-carboxylate.
What is the SMILES notation for ethyl (1R,5S,6R)-6-benzyl-2-oxo-3-oxabicyclo[3.1.0]hexane-6-carboxylate?
The canonical SMILES for ethyl (1R,5S,6R)-6-benzyl-2-oxo-3-oxabicyclo[3.1.0]hexane-6-carboxylate is CCOC(=O)[C@@]1(Cc2ccccc2)[C@@H]2C(=O)OC[C@@H]21.
What is the InChIKey of ethyl (1R,5S,6R)-6-benzyl-2-oxo-3-oxabicyclo[3.1.0]hexane-6-carboxylate?
The InChIKey is ATRKTSSNWHTGIU-SLEUVZQESA-N. The full InChI is InChI=1S/C15H16O4/c1-2-18-14(17)15(8-10-6-4-3-5-7-10)11-9-19-13(16)12(11)15/h3-7,11-12H,2,8-9H2,1H3/t11-,12-,15+/m0/s1.
What are the key properties of ethyl (1R,5S,6R)-6-benzyl-2-oxo-3-oxabicyclo[3.1.0]hexane-6-carboxylate?
ethyl (1R,5S,6R)-6-benzyl-2-oxo-3-oxabicyclo[3.1.0]hexane-6-carboxylate has a molecular weight of 260.29 g/mol, XLogP of 1.58, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,5S,6R)-6-benzyl-2-oxo-3-oxabicyclo[3.1.0]hexane-6-carboxylate is sourced from PubChem (CID 134952666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).