methyl (2S)-2-ethyl-5,5-dimethoxy-7-oxo-2,6-dihydrooxepine-6-carboxylate

C12H18O6 — CID 145030216

IUPACmethyl (2S)-2-ethyl-5,5-dimethoxy-7-oxo-2,6-dihydrooxepine-6-carboxylate
SMILESCC[C@H]1C=CC(OC)(OC)C(C(=O)OC)C(=O)O1
InChIInChI=1S/C12H18O6/c1-5-8-6-7-12(16-3,17-4)9(10(13)15-2)11(14)18-8/h6-9H,5H2,1-4H3/t8-,9?/m0/s1
InChIKeyMVLLUMIHRUONNE-IENPIDJESA-N
MW258.27 g/mol
LogP0.66
Rot. Bonds4

About methyl (2S)-2-ethyl-5,5-dimethoxy-7-oxo-2,6-dihydrooxepine-6-carboxylate

methyl (2S)-2-ethyl-5,5-dimethoxy-7-oxo-2,6-dihydrooxepine-6-carboxylate (PubChem CID 145030216) has the molecular formula C12H18O6 and a molecular weight of 258.27 g/mol. Its IUPAC name is methyl (2S)-2-ethyl-5,5-dimethoxy-7-oxo-2,6-dihydrooxepine-6-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-2-ethyl-5,5-dimethoxy-7-oxo-2,6-dihydrooxepine-6-carboxylate
PubChem CID145030216
Molecular FormulaC12H18O6
Molecular Weight258.27 g/mol
Exact Mass258.11
IUPAC Namemethyl (2S)-2-ethyl-5,5-dimethoxy-7-oxo-2,6-dihydrooxepine-6-carboxylate
SMILESCC[C@H]1C=CC(OC)(OC)C(C(=O)OC)C(=O)O1
InChIInChI=1S/C12H18O6/c1-5-8-6-7-12(16-3,17-4)9(10(13)15-2)11(14)18-8/h6-9H,5H2,1-4H3/t8-,9?/m0/s1
InChIKeyMVLLUMIHRUONNE-IENPIDJESA-N
XLogP0.66
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-ethyl-5,5-dimethoxy-7-oxo-2,6-dihydrooxepine-6-carboxylate?
The IUPAC name of methyl (2S)-2-ethyl-5,5-dimethoxy-7-oxo-2,6-dihydrooxepine-6-carboxylate (CID 145030216) is methyl (2S)-2-ethyl-5,5-dimethoxy-7-oxo-2,6-dihydrooxepine-6-carboxylate.
What is the SMILES notation for methyl (2S)-2-ethyl-5,5-dimethoxy-7-oxo-2,6-dihydrooxepine-6-carboxylate?
The canonical SMILES for methyl (2S)-2-ethyl-5,5-dimethoxy-7-oxo-2,6-dihydrooxepine-6-carboxylate is CC[C@H]1C=CC(OC)(OC)C(C(=O)OC)C(=O)O1.
What is the InChIKey of methyl (2S)-2-ethyl-5,5-dimethoxy-7-oxo-2,6-dihydrooxepine-6-carboxylate?
The InChIKey is MVLLUMIHRUONNE-IENPIDJESA-N. The full InChI is InChI=1S/C12H18O6/c1-5-8-6-7-12(16-3,17-4)9(10(13)15-2)11(14)18-8/h6-9H,5H2,1-4H3/t8-,9?/m0/s1.
What are the key properties of methyl (2S)-2-ethyl-5,5-dimethoxy-7-oxo-2,6-dihydrooxepine-6-carboxylate?
methyl (2S)-2-ethyl-5,5-dimethoxy-7-oxo-2,6-dihydrooxepine-6-carboxylate has a molecular weight of 258.27 g/mol, XLogP of 0.66, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-ethyl-5,5-dimethoxy-7-oxo-2,6-dihydrooxepine-6-carboxylate is sourced from PubChem (CID 145030216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).