ethyl (1R,6S,7S)-6-ethyl-2-oxabicyclo[4.1.0]heptane-7-carboxylate

C11H18O3 — CID 10608022

IUPACethyl (1R,6S,7S)-6-ethyl-2-oxabicyclo[4.1.0]heptane-7-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H]2OCCC[C@]21CC
InChIInChI=1S/C11H18O3/c1-3-11-6-5-7-14-9(11)8(11)10(12)13-4-2/h8-9H,3-7H2,1-2H3/t8-,9+,11-/m0/s1
InChIKeyMTNBVNJMARQWSJ-NGZCFLSTSA-N
MW198.26 g/mol
LogP1.75
Rot. Bonds3

About ethyl (1R,6S,7S)-6-ethyl-2-oxabicyclo[4.1.0]heptane-7-carboxylate

ethyl (1R,6S,7S)-6-ethyl-2-oxabicyclo[4.1.0]heptane-7-carboxylate (PubChem CID 10608022) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is ethyl (1R,6S,7S)-6-ethyl-2-oxabicyclo[4.1.0]heptane-7-carboxylate.

Molecular Properties

Compound Nameethyl (1R,6S,7S)-6-ethyl-2-oxabicyclo[4.1.0]heptane-7-carboxylate
PubChem CID10608022
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Nameethyl (1R,6S,7S)-6-ethyl-2-oxabicyclo[4.1.0]heptane-7-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H]2OCCC[C@]21CC
InChIInChI=1S/C11H18O3/c1-3-11-6-5-7-14-9(11)8(11)10(12)13-4-2/h8-9H,3-7H2,1-2H3/t8-,9+,11-/m0/s1
InChIKeyMTNBVNJMARQWSJ-NGZCFLSTSA-N
XLogP1.75
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl (1R,6S,7S)-6-ethyl-2-oxabicyclo[4.1.0]heptane-7-carboxylate?
The IUPAC name of ethyl (1R,6S,7S)-6-ethyl-2-oxabicyclo[4.1.0]heptane-7-carboxylate (CID 10608022) is ethyl (1R,6S,7S)-6-ethyl-2-oxabicyclo[4.1.0]heptane-7-carboxylate.
What is the SMILES notation for ethyl (1R,6S,7S)-6-ethyl-2-oxabicyclo[4.1.0]heptane-7-carboxylate?
The canonical SMILES for ethyl (1R,6S,7S)-6-ethyl-2-oxabicyclo[4.1.0]heptane-7-carboxylate is CCOC(=O)[C@@H]1[C@H]2OCCC[C@]21CC.
What is the InChIKey of ethyl (1R,6S,7S)-6-ethyl-2-oxabicyclo[4.1.0]heptane-7-carboxylate?
The InChIKey is MTNBVNJMARQWSJ-NGZCFLSTSA-N. The full InChI is InChI=1S/C11H18O3/c1-3-11-6-5-7-14-9(11)8(11)10(12)13-4-2/h8-9H,3-7H2,1-2H3/t8-,9+,11-/m0/s1.
What are the key properties of ethyl (1R,6S,7S)-6-ethyl-2-oxabicyclo[4.1.0]heptane-7-carboxylate?
ethyl (1R,6S,7S)-6-ethyl-2-oxabicyclo[4.1.0]heptane-7-carboxylate has a molecular weight of 198.26 g/mol, XLogP of 1.75, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,6S,7S)-6-ethyl-2-oxabicyclo[4.1.0]heptane-7-carboxylate is sourced from PubChem (CID 10608022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).