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

C9H14O3 — CID 39872294

IUPACethyl (1S,6S,7S)-2-oxabicyclo[4.1.0]heptane-7-carboxylate
SMILESCCOC(=O)[C@H]1[C@@H]2CCCO[C@@H]21
InChIInChI=1S/C9H14O3/c1-2-11-9(10)7-6-4-3-5-12-8(6)7/h6-8H,2-5H2,1H3/t6-,7-,8-/m0/s1
InChIKeyVWTGCGVIXDXFTO-FXQIFTODSA-N
MW170.21 g/mol
LogP0.97
Rot. Bonds2

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

ethyl (1S,6S,7S)-2-oxabicyclo[4.1.0]heptane-7-carboxylate (PubChem CID 39872294) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is ethyl (1S,6S,7S)-2-oxabicyclo[4.1.0]heptane-7-carboxylate.

Molecular Properties

Compound Nameethyl (1S,6S,7S)-2-oxabicyclo[4.1.0]heptane-7-carboxylate
PubChem CID39872294
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Nameethyl (1S,6S,7S)-2-oxabicyclo[4.1.0]heptane-7-carboxylate
SMILESCCOC(=O)[C@H]1[C@@H]2CCCO[C@@H]21
InChIInChI=1S/C9H14O3/c1-2-11-9(10)7-6-4-3-5-12-8(6)7/h6-8H,2-5H2,1H3/t6-,7-,8-/m0/s1
InChIKeyVWTGCGVIXDXFTO-FXQIFTODSA-N
XLogP0.97
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl (1S,6S,7S)-2-oxabicyclo[4.1.0]heptane-7-carboxylate?
The IUPAC name of ethyl (1S,6S,7S)-2-oxabicyclo[4.1.0]heptane-7-carboxylate (CID 39872294) is ethyl (1S,6S,7S)-2-oxabicyclo[4.1.0]heptane-7-carboxylate.
What is the SMILES notation for ethyl (1S,6S,7S)-2-oxabicyclo[4.1.0]heptane-7-carboxylate?
The canonical SMILES for ethyl (1S,6S,7S)-2-oxabicyclo[4.1.0]heptane-7-carboxylate is CCOC(=O)[C@H]1[C@@H]2CCCO[C@@H]21.
What is the InChIKey of ethyl (1S,6S,7S)-2-oxabicyclo[4.1.0]heptane-7-carboxylate?
The InChIKey is VWTGCGVIXDXFTO-FXQIFTODSA-N. The full InChI is InChI=1S/C9H14O3/c1-2-11-9(10)7-6-4-3-5-12-8(6)7/h6-8H,2-5H2,1H3/t6-,7-,8-/m0/s1.
What are the key properties of ethyl (1S,6S,7S)-2-oxabicyclo[4.1.0]heptane-7-carboxylate?
ethyl (1S,6S,7S)-2-oxabicyclo[4.1.0]heptane-7-carboxylate has a molecular weight of 170.21 g/mol, XLogP of 0.97, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,6S,7S)-2-oxabicyclo[4.1.0]heptane-7-carboxylate is sourced from PubChem (CID 39872294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).