methyl (1S,2S,5S,6S)-2-ethoxy-3-oxabicyclo[3.2.0]heptane-6-carboxylate

C10H16O4 — CID 10976489

IUPACmethyl (1S,2S,5S,6S)-2-ethoxy-3-oxabicyclo[3.2.0]heptane-6-carboxylate
SMILESCCO[C@H]1OC[C@H]2[C@@H]1C[C@@H]2C(=O)OC
InChIInChI=1S/C10H16O4/c1-3-13-10-7-4-6(9(11)12-2)8(7)5-14-10/h6-8,10H,3-5H2,1-2H3/t6-,7-,8+,10-/m0/s1
InChIKeyCGWXXUFSZVMCII-OORONAJNSA-N
MW200.23 g/mol
LogP0.80
Rot. Bonds3

About methyl (1S,2S,5S,6S)-2-ethoxy-3-oxabicyclo[3.2.0]heptane-6-carboxylate

methyl (1S,2S,5S,6S)-2-ethoxy-3-oxabicyclo[3.2.0]heptane-6-carboxylate (PubChem CID 10976489) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is methyl (1S,2S,5S,6S)-2-ethoxy-3-oxabicyclo[3.2.0]heptane-6-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2S,5S,6S)-2-ethoxy-3-oxabicyclo[3.2.0]heptane-6-carboxylate
PubChem CID10976489
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Namemethyl (1S,2S,5S,6S)-2-ethoxy-3-oxabicyclo[3.2.0]heptane-6-carboxylate
SMILESCCO[C@H]1OC[C@H]2[C@@H]1C[C@@H]2C(=O)OC
InChIInChI=1S/C10H16O4/c1-3-13-10-7-4-6(9(11)12-2)8(7)5-14-10/h6-8,10H,3-5H2,1-2H3/t6-,7-,8+,10-/m0/s1
InChIKeyCGWXXUFSZVMCII-OORONAJNSA-N
XLogP0.80
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,2S,5S,6S)-2-ethoxy-3-oxabicyclo[3.2.0]heptane-6-carboxylate?
The IUPAC name of methyl (1S,2S,5S,6S)-2-ethoxy-3-oxabicyclo[3.2.0]heptane-6-carboxylate (CID 10976489) is methyl (1S,2S,5S,6S)-2-ethoxy-3-oxabicyclo[3.2.0]heptane-6-carboxylate.
What is the SMILES notation for methyl (1S,2S,5S,6S)-2-ethoxy-3-oxabicyclo[3.2.0]heptane-6-carboxylate?
The canonical SMILES for methyl (1S,2S,5S,6S)-2-ethoxy-3-oxabicyclo[3.2.0]heptane-6-carboxylate is CCO[C@H]1OC[C@H]2[C@@H]1C[C@@H]2C(=O)OC.
What is the InChIKey of methyl (1S,2S,5S,6S)-2-ethoxy-3-oxabicyclo[3.2.0]heptane-6-carboxylate?
The InChIKey is CGWXXUFSZVMCII-OORONAJNSA-N. The full InChI is InChI=1S/C10H16O4/c1-3-13-10-7-4-6(9(11)12-2)8(7)5-14-10/h6-8,10H,3-5H2,1-2H3/t6-,7-,8+,10-/m0/s1.
What are the key properties of methyl (1S,2S,5S,6S)-2-ethoxy-3-oxabicyclo[3.2.0]heptane-6-carboxylate?
methyl (1S,2S,5S,6S)-2-ethoxy-3-oxabicyclo[3.2.0]heptane-6-carboxylate has a molecular weight of 200.23 g/mol, XLogP of 0.80, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2S,5S,6S)-2-ethoxy-3-oxabicyclo[3.2.0]heptane-6-carboxylate is sourced from PubChem (CID 10976489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).