ethyl 2-[(1R,6R)-6-ethoxy-1-hydroxy-4-oxocyclohex-2-en-1-yl]acetate

C12H18O5 — CID 132557101

IUPACethyl 2-[(1R,6R)-6-ethoxy-1-hydroxy-4-oxocyclohex-2-en-1-yl]acetate
SMILESCCOC(=O)C[C@@]1(O)C=CC(=O)C[C@H]1OCC
InChIInChI=1S/C12H18O5/c1-3-16-10-7-9(13)5-6-12(10,15)8-11(14)17-4-2/h5-6,10,15H,3-4,7-8H2,1-2H3/t10-,12+/m1/s1
InChIKeyBDPUTSRPMJCZJG-PWSUYJOCSA-N
MW242.27 g/mol
LogP0.60
Rot. Bonds5

About ethyl 2-[(1R,6R)-6-ethoxy-1-hydroxy-4-oxocyclohex-2-en-1-yl]acetate

ethyl 2-[(1R,6R)-6-ethoxy-1-hydroxy-4-oxocyclohex-2-en-1-yl]acetate (PubChem CID 132557101) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is ethyl 2-[(1R,6R)-6-ethoxy-1-hydroxy-4-oxocyclohex-2-en-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(1R,6R)-6-ethoxy-1-hydroxy-4-oxocyclohex-2-en-1-yl]acetate
PubChem CID132557101
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Nameethyl 2-[(1R,6R)-6-ethoxy-1-hydroxy-4-oxocyclohex-2-en-1-yl]acetate
SMILESCCOC(=O)C[C@@]1(O)C=CC(=O)C[C@H]1OCC
InChIInChI=1S/C12H18O5/c1-3-16-10-7-9(13)5-6-12(10,15)8-11(14)17-4-2/h5-6,10,15H,3-4,7-8H2,1-2H3/t10-,12+/m1/s1
InChIKeyBDPUTSRPMJCZJG-PWSUYJOCSA-N
XLogP0.60
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[(1R,6R)-6-ethoxy-1-hydroxy-4-oxocyclohex-2-en-1-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

Halleridone
CID 10374646
6(2H)-Benzofuranone, 3,3a,7,7a-tetrahydro-3a-hydroxy-
CID 146831
[(3aR,7aR)-6-oxo-2,3,7,7a-tetrahydro-1-benzofuran-3a-yl] butanoate
CID 44567068
[(3aR,7aR)-6-oxo-2,3,7,7a-tetrahydro-1-benzofuran-3a-yl] hexanoate
CID 44567069
1-Oxo-4-hydroxy-2-en-4-ethylcyclohexa-5,8-olide
CID 85844078
6-O-Acetyl hygrophorone B14
CID 11349581
Methynolide
CID 13859441
Rengyolone
CID 10725564
2-[5-[(E)-4,8-dimethyl-5-oxonon-6-enyl]-5-methyl-1,4-dioxan-2-yl]acetic acid
CID 44357178
CID 11324413
CID 11324413
(6-Oxo-2,3,7,7a-tetrahydro-1-benzofuran-3a-yl) hexanoate
CID 14237483
methyl 2-[(1S,6S)-1,6-dihydroxy-4-oxocyclohex-2-en-1-yl]acetate
CID 14287060

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1R,6R)-6-ethoxy-1-hydroxy-4-oxocyclohex-2-en-1-yl]acetate?
The IUPAC name of ethyl 2-[(1R,6R)-6-ethoxy-1-hydroxy-4-oxocyclohex-2-en-1-yl]acetate (CID 132557101) is ethyl 2-[(1R,6R)-6-ethoxy-1-hydroxy-4-oxocyclohex-2-en-1-yl]acetate.
What is the SMILES notation for ethyl 2-[(1R,6R)-6-ethoxy-1-hydroxy-4-oxocyclohex-2-en-1-yl]acetate?
The canonical SMILES for ethyl 2-[(1R,6R)-6-ethoxy-1-hydroxy-4-oxocyclohex-2-en-1-yl]acetate is CCOC(=O)C[C@@]1(O)C=CC(=O)C[C@H]1OCC.
What is the InChIKey of ethyl 2-[(1R,6R)-6-ethoxy-1-hydroxy-4-oxocyclohex-2-en-1-yl]acetate?
The InChIKey is BDPUTSRPMJCZJG-PWSUYJOCSA-N. The full InChI is InChI=1S/C12H18O5/c1-3-16-10-7-9(13)5-6-12(10,15)8-11(14)17-4-2/h5-6,10,15H,3-4,7-8H2,1-2H3/t10-,12+/m1/s1.
What are the key properties of ethyl 2-[(1R,6R)-6-ethoxy-1-hydroxy-4-oxocyclohex-2-en-1-yl]acetate?
ethyl 2-[(1R,6R)-6-ethoxy-1-hydroxy-4-oxocyclohex-2-en-1-yl]acetate has a molecular weight of 242.27 g/mol, XLogP of 0.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1R,6R)-6-ethoxy-1-hydroxy-4-oxocyclohex-2-en-1-yl]acetate is sourced from PubChem (CID 132557101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).