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

C12H20O3 — CID 10751038

IUPACethyl (1R,6S,7S)-6-propyl-2-oxabicyclo[4.1.0]heptane-7-carboxylate
SMILESCCC[C@@]12CCCO[C@@H]1[C@H]2C(=O)OCC
InChIInChI=1S/C12H20O3/c1-3-6-12-7-5-8-15-10(12)9(12)11(13)14-4-2/h9-10H,3-8H2,1-2H3/t9-,10+,12-/m0/s1
InChIKeyDERCSDDMWBYKJO-UMNHJUIQSA-N
MW212.29 g/mol
LogP2.14
Rot. Bonds4

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

ethyl (1R,6S,7S)-6-propyl-2-oxabicyclo[4.1.0]heptane-7-carboxylate (PubChem CID 10751038) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is ethyl (1R,6S,7S)-6-propyl-2-oxabicyclo[4.1.0]heptane-7-carboxylate.

Molecular Properties

Compound Nameethyl (1R,6S,7S)-6-propyl-2-oxabicyclo[4.1.0]heptane-7-carboxylate
PubChem CID10751038
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Nameethyl (1R,6S,7S)-6-propyl-2-oxabicyclo[4.1.0]heptane-7-carboxylate
SMILESCCC[C@@]12CCCO[C@@H]1[C@H]2C(=O)OCC
InChIInChI=1S/C12H20O3/c1-3-6-12-7-5-8-15-10(12)9(12)11(13)14-4-2/h9-10H,3-8H2,1-2H3/t9-,10+,12-/m0/s1
InChIKeyDERCSDDMWBYKJO-UMNHJUIQSA-N
XLogP2.14
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.14
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-propyl-2-oxabicyclo[4.1.0]heptane-7-carboxylate?
The IUPAC name of ethyl (1R,6S,7S)-6-propyl-2-oxabicyclo[4.1.0]heptane-7-carboxylate (CID 10751038) is ethyl (1R,6S,7S)-6-propyl-2-oxabicyclo[4.1.0]heptane-7-carboxylate.
What is the SMILES notation for ethyl (1R,6S,7S)-6-propyl-2-oxabicyclo[4.1.0]heptane-7-carboxylate?
The canonical SMILES for ethyl (1R,6S,7S)-6-propyl-2-oxabicyclo[4.1.0]heptane-7-carboxylate is CCC[C@@]12CCCO[C@@H]1[C@H]2C(=O)OCC.
What is the InChIKey of ethyl (1R,6S,7S)-6-propyl-2-oxabicyclo[4.1.0]heptane-7-carboxylate?
The InChIKey is DERCSDDMWBYKJO-UMNHJUIQSA-N. The full InChI is InChI=1S/C12H20O3/c1-3-6-12-7-5-8-15-10(12)9(12)11(13)14-4-2/h9-10H,3-8H2,1-2H3/t9-,10+,12-/m0/s1.
What are the key properties of ethyl (1R,6S,7S)-6-propyl-2-oxabicyclo[4.1.0]heptane-7-carboxylate?
ethyl (1R,6S,7S)-6-propyl-2-oxabicyclo[4.1.0]heptane-7-carboxylate has a molecular weight of 212.29 g/mol, XLogP of 2.14, 4 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-propyl-2-oxabicyclo[4.1.0]heptane-7-carboxylate is sourced from PubChem (CID 10751038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).