ethyl (3R,6R)-6-(2,4-dichlorophenyl)-3,5,5-trimethyl-2,4-dioxooxane-3-carboxylate

C17H18Cl2O5 — CID 1254596

IUPACethyl (3R,6R)-6-(2,4-dichlorophenyl)-3,5,5-trimethyl-2,4-dioxooxane-3-carboxylate
SMILESCCOC(=O)[C@]1(C)C(=O)O[C@@H](c2ccc(Cl)cc2Cl)C(C)(C)C1=O
InChIInChI=1S/C17H18Cl2O5/c1-5-23-14(21)17(4)13(20)16(2,3)12(24-15(17)22)10-7-6-9(18)8-11(10)19/h6-8,12H,5H2,1-4H3/t12-,17+/m0/s1
InChIKeyONBUKAOVHOTYIP-YVEFUNNKSA-N
MW373.23 g/mol
LogP3.76
Rot. Bonds3

About ethyl (3R,6R)-6-(2,4-dichlorophenyl)-3,5,5-trimethyl-2,4-dioxooxane-3-carboxylate

ethyl (3R,6R)-6-(2,4-dichlorophenyl)-3,5,5-trimethyl-2,4-dioxooxane-3-carboxylate (PubChem CID 1254596) has the molecular formula C17H18Cl2O5 and a molecular weight of 373.23 g/mol. Its IUPAC name is ethyl (3R,6R)-6-(2,4-dichlorophenyl)-3,5,5-trimethyl-2,4-dioxooxane-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R,6R)-6-(2,4-dichlorophenyl)-3,5,5-trimethyl-2,4-dioxooxane-3-carboxylate
PubChem CID1254596
Molecular FormulaC17H18Cl2O5
Molecular Weight373.23 g/mol
Exact Mass372.05
IUPAC Nameethyl (3R,6R)-6-(2,4-dichlorophenyl)-3,5,5-trimethyl-2,4-dioxooxane-3-carboxylate
SMILESCCOC(=O)[C@]1(C)C(=O)O[C@@H](c2ccc(Cl)cc2Cl)C(C)(C)C1=O
InChIInChI=1S/C17H18Cl2O5/c1-5-23-14(21)17(4)13(20)16(2,3)12(24-15(17)22)10-7-6-9(18)8-11(10)19/h6-8,12H,5H2,1-4H3/t12-,17+/m0/s1
InChIKeyONBUKAOVHOTYIP-YVEFUNNKSA-N
XLogP3.76
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.23
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3R,6S)-6-(2,4-dichlorophenyl)-3,5,5-trimethyloxane-2,4-dione
CID 829394
ethyl 4-(2,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2817097
3-(2,4-dichlorophenyl)-2,2-dimethyloxirane
CID 116864111
ethyl 4-(2,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 2764050
ethyl 4-(2,4-dichlorophenyl)-2,6,6-trimethyl-5-oxo-1,4,7,8-tetrahydroquinoline-3-carboxylate
CID 10993226
ethyl 7-chloro-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate
CID 43811078
ethyl (3S,4'S)-4'-(2,4-dichlorophenyl)-2-oxospiro[1-benzofuran-3,5'-cyclopentene]-1'-carboxylate
CID 71528555
ethyl (1'S,2S,3'R)-1'-cyano-3'-(2,4-dichlorophenyl)-3-oxospiro[1H-indene-2,2'-cyclopropane]-1'-carboxylate
CID 7347252
ethyl (4R)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1099567
dimethyl 4-(2,4-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 982608
ethyl (6R)-3-cyclopropyl-6-(2,4-dichlorophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 8651025
ethyl 2-[(4S)-4-(2,4-dichlorophenyl)-6-propan-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-2-oxoacetate
CID 9071897

Frequently Asked Questions

What is the IUPAC name of ethyl (3R,6R)-6-(2,4-dichlorophenyl)-3,5,5-trimethyl-2,4-dioxooxane-3-carboxylate?
The IUPAC name of ethyl (3R,6R)-6-(2,4-dichlorophenyl)-3,5,5-trimethyl-2,4-dioxooxane-3-carboxylate (CID 1254596) is ethyl (3R,6R)-6-(2,4-dichlorophenyl)-3,5,5-trimethyl-2,4-dioxooxane-3-carboxylate.
What is the SMILES notation for ethyl (3R,6R)-6-(2,4-dichlorophenyl)-3,5,5-trimethyl-2,4-dioxooxane-3-carboxylate?
The canonical SMILES for ethyl (3R,6R)-6-(2,4-dichlorophenyl)-3,5,5-trimethyl-2,4-dioxooxane-3-carboxylate is CCOC(=O)[C@]1(C)C(=O)O[C@@H](c2ccc(Cl)cc2Cl)C(C)(C)C1=O.
What is the InChIKey of ethyl (3R,6R)-6-(2,4-dichlorophenyl)-3,5,5-trimethyl-2,4-dioxooxane-3-carboxylate?
The InChIKey is ONBUKAOVHOTYIP-YVEFUNNKSA-N. The full InChI is InChI=1S/C17H18Cl2O5/c1-5-23-14(21)17(4)13(20)16(2,3)12(24-15(17)22)10-7-6-9(18)8-11(10)19/h6-8,12H,5H2,1-4H3/t12-,17+/m0/s1.
What are the key properties of ethyl (3R,6R)-6-(2,4-dichlorophenyl)-3,5,5-trimethyl-2,4-dioxooxane-3-carboxylate?
ethyl (3R,6R)-6-(2,4-dichlorophenyl)-3,5,5-trimethyl-2,4-dioxooxane-3-carboxylate has a molecular weight of 373.23 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,6R)-6-(2,4-dichlorophenyl)-3,5,5-trimethyl-2,4-dioxooxane-3-carboxylate is sourced from PubChem (CID 1254596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).