ethyl (1R,5R,6R)-6-acetyl-2-oxabicyclo[3.1.0]hex-3-ene-3-carboxylate

C10H12O4 — CID 14243125

IUPACethyl (1R,5R,6R)-6-acetyl-2-oxabicyclo[3.1.0]hex-3-ene-3-carboxylate
SMILESCCOC(=O)C1=C[C@H]2[C@@H](O1)[C@@H]2C(C)=O
InChIInChI=1S/C10H12O4/c1-3-13-10(12)7-4-6-8(5(2)11)9(6)14-7/h4,6,8-9H,3H2,1-2H3/t6-,8-,9-/m1/s1
InChIKeyQJCWZYYHDHBNOK-FTLITQJKSA-N
MW196.20 g/mol
LogP0.67
Rot. Bonds3

About ethyl (1R,5R,6R)-6-acetyl-2-oxabicyclo[3.1.0]hex-3-ene-3-carboxylate

ethyl (1R,5R,6R)-6-acetyl-2-oxabicyclo[3.1.0]hex-3-ene-3-carboxylate (PubChem CID 14243125) has the molecular formula C10H12O4 and a molecular weight of 196.20 g/mol. Its IUPAC name is ethyl (1R,5R,6R)-6-acetyl-2-oxabicyclo[3.1.0]hex-3-ene-3-carboxylate.

Molecular Properties

Compound Nameethyl (1R,5R,6R)-6-acetyl-2-oxabicyclo[3.1.0]hex-3-ene-3-carboxylate
PubChem CID14243125
Molecular FormulaC10H12O4
Molecular Weight196.20 g/mol
Exact Mass196.07
IUPAC Nameethyl (1R,5R,6R)-6-acetyl-2-oxabicyclo[3.1.0]hex-3-ene-3-carboxylate
SMILESCCOC(=O)C1=C[C@H]2[C@@H](O1)[C@@H]2C(C)=O
InChIInChI=1S/C10H12O4/c1-3-13-10(12)7-4-6-8(5(2)11)9(6)14-7/h4,6,8-9H,3H2,1-2H3/t6-,8-,9-/m1/s1
InChIKeyQJCWZYYHDHBNOK-FTLITQJKSA-N
XLogP0.67
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.20
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl (1R,5R,6R)-6-acetyl-2-oxabicyclo[3.1.0]hex-3-ene-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

Rzwktofpjzayjo-gevipfjhsa-
CID 10774880
6-Acetyl-3-ethoxycarbonyl-2-oxabicyclo[3.1.0]hex-3-ene
CID 14243124
6-O-ethyl 3-O-methyl (1R,5R,6R)-2-oxabicyclo[3.1.0]hex-3-ene-3,6-dicarboxylate
CID 102382385
(5S,9S)-4-methoxy-9-methyl-1-oxaspiro[4.5]deca-3,7-diene-2,6-dione
CID 135040962
[(2S,3R)-3-(2,2-dimethylpropanoyloxy)-4-oxo-2-propan-2-yl-2,3-dihydropyran-6-yl]methyl 2,2-dimethylpropanoate
CID 164685492
Vlgkziawrpxqer-qtsittdlsa-
CID 10535942
Ethyl 3-methyl-4,7-dioxo-3a,7a-dihydro-1-benzofuran-2-carboxylate
CID 140351334
(1alpha,5alpha,6alpha)-2-Oxabicyclo[3.1.0]hex-3-ene-3,6-dicarboxylic acid 3-ethyl 6-methyl ester
CID 14243127
ethyl (3aS,7aS)-7a-methyl-5-oxo-3a,4-dihydro-1-benzofuran-2-carboxylate
CID 177560340

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,5R,6R)-6-acetyl-2-oxabicyclo[3.1.0]hex-3-ene-3-carboxylate?
The IUPAC name of ethyl (1R,5R,6R)-6-acetyl-2-oxabicyclo[3.1.0]hex-3-ene-3-carboxylate (CID 14243125) is ethyl (1R,5R,6R)-6-acetyl-2-oxabicyclo[3.1.0]hex-3-ene-3-carboxylate.
What is the SMILES notation for ethyl (1R,5R,6R)-6-acetyl-2-oxabicyclo[3.1.0]hex-3-ene-3-carboxylate?
The canonical SMILES for ethyl (1R,5R,6R)-6-acetyl-2-oxabicyclo[3.1.0]hex-3-ene-3-carboxylate is CCOC(=O)C1=C[C@H]2[C@@H](O1)[C@@H]2C(C)=O.
What is the InChIKey of ethyl (1R,5R,6R)-6-acetyl-2-oxabicyclo[3.1.0]hex-3-ene-3-carboxylate?
The InChIKey is QJCWZYYHDHBNOK-FTLITQJKSA-N. The full InChI is InChI=1S/C10H12O4/c1-3-13-10(12)7-4-6-8(5(2)11)9(6)14-7/h4,6,8-9H,3H2,1-2H3/t6-,8-,9-/m1/s1.
What are the key properties of ethyl (1R,5R,6R)-6-acetyl-2-oxabicyclo[3.1.0]hex-3-ene-3-carboxylate?
ethyl (1R,5R,6R)-6-acetyl-2-oxabicyclo[3.1.0]hex-3-ene-3-carboxylate has a molecular weight of 196.20 g/mol, XLogP of 0.67, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,5R,6R)-6-acetyl-2-oxabicyclo[3.1.0]hex-3-ene-3-carboxylate is sourced from PubChem (CID 14243125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).