ethyl 2-[(2R,6R)-2-(4-chlorophenyl)-4,6-dimethyl-2,3-dihydropyran-6-yl]acetate

C17H21ClO3 — CID 71478128

IUPACethyl 2-[(2R,6R)-2-(4-chlorophenyl)-4,6-dimethyl-2,3-dihydropyran-6-yl]acetate
SMILESCCOC(=O)C[C@]1(C)C=C(C)C[C@H](c2ccc(Cl)cc2)O1
InChIInChI=1S/C17H21ClO3/c1-4-20-16(19)11-17(3)10-12(2)9-15(21-17)13-5-7-14(18)8-6-13/h5-8,10,15H,4,9,11H2,1-3H3/t15-,17+/m1/s1
InChIKeyDVQAFMZOLLJNKN-WBVHZDCISA-N
MW308.81 g/mol
LogP4.46
Rot. Bonds4

About ethyl 2-[(2R,6R)-2-(4-chlorophenyl)-4,6-dimethyl-2,3-dihydropyran-6-yl]acetate

ethyl 2-[(2R,6R)-2-(4-chlorophenyl)-4,6-dimethyl-2,3-dihydropyran-6-yl]acetate (PubChem CID 71478128) has the molecular formula C17H21ClO3 and a molecular weight of 308.81 g/mol. Its IUPAC name is ethyl 2-[(2R,6R)-2-(4-chlorophenyl)-4,6-dimethyl-2,3-dihydropyran-6-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(2R,6R)-2-(4-chlorophenyl)-4,6-dimethyl-2,3-dihydropyran-6-yl]acetate
PubChem CID71478128
Molecular FormulaC17H21ClO3
Molecular Weight308.81 g/mol
Exact Mass308.12
IUPAC Nameethyl 2-[(2R,6R)-2-(4-chlorophenyl)-4,6-dimethyl-2,3-dihydropyran-6-yl]acetate
SMILESCCOC(=O)C[C@]1(C)C=C(C)C[C@H](c2ccc(Cl)cc2)O1
InChIInChI=1S/C17H21ClO3/c1-4-20-16(19)11-17(3)10-12(2)9-15(21-17)13-5-7-14(18)8-6-13/h5-8,10,15H,4,9,11H2,1-3H3/t15-,17+/m1/s1
InChIKeyDVQAFMZOLLJNKN-WBVHZDCISA-N
XLogP4.46
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.81
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

diethyl (4R)-4-(4-chlorophenyl)oxetane-2,2-dicarboxylate
CID 135025934
ethyl 2-[3-(4-chlorophenyl)oxetan-3-yl]acetate
CID 46204178
diethyl (2R)-2-(4-chlorophenyl)cyclopropane-1,1-dicarboxylate
CID 6933747
ethyl 3-(4-chlorophenyl)-5-oxopyrrolidine-2-carboxylate
CID 78120546
ethyl 2-[[(2S)-2-(4-chlorophenyl)morpholine-4-carbonyl]amino]acetate
CID 94610167
ethyl (4R)-2-(4-chlorophenyl)-1,3-thiazolidine-4-carboxylate
CID 12748111
ethyl (4R)-4-(4-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 678065
ethyl 2-bis(4-chlorophenyl)phosphorylacetate
CID 1378711
ethyl 4-(4-chlorophenyl)butanoate
CID 14921100
ethyl 2-[4-amino-3-(4-chlorophenyl)cyclohexyl]acetate
CID 67129632
diethyl (3S,5S)-3-(4-chlorophenyl)-5-methylpyrrolidine-2,2-dicarboxylate
CID 132596186
ethyl 3-(4-chlorophenyl)-2-pentan-3-yloxirane-2-carboxylate
CID 88729785

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2R,6R)-2-(4-chlorophenyl)-4,6-dimethyl-2,3-dihydropyran-6-yl]acetate?
The IUPAC name of ethyl 2-[(2R,6R)-2-(4-chlorophenyl)-4,6-dimethyl-2,3-dihydropyran-6-yl]acetate (CID 71478128) is ethyl 2-[(2R,6R)-2-(4-chlorophenyl)-4,6-dimethyl-2,3-dihydropyran-6-yl]acetate.
What is the SMILES notation for ethyl 2-[(2R,6R)-2-(4-chlorophenyl)-4,6-dimethyl-2,3-dihydropyran-6-yl]acetate?
The canonical SMILES for ethyl 2-[(2R,6R)-2-(4-chlorophenyl)-4,6-dimethyl-2,3-dihydropyran-6-yl]acetate is CCOC(=O)C[C@]1(C)C=C(C)C[C@H](c2ccc(Cl)cc2)O1.
What is the InChIKey of ethyl 2-[(2R,6R)-2-(4-chlorophenyl)-4,6-dimethyl-2,3-dihydropyran-6-yl]acetate?
The InChIKey is DVQAFMZOLLJNKN-WBVHZDCISA-N. The full InChI is InChI=1S/C17H21ClO3/c1-4-20-16(19)11-17(3)10-12(2)9-15(21-17)13-5-7-14(18)8-6-13/h5-8,10,15H,4,9,11H2,1-3H3/t15-,17+/m1/s1.
What are the key properties of ethyl 2-[(2R,6R)-2-(4-chlorophenyl)-4,6-dimethyl-2,3-dihydropyran-6-yl]acetate?
ethyl 2-[(2R,6R)-2-(4-chlorophenyl)-4,6-dimethyl-2,3-dihydropyran-6-yl]acetate has a molecular weight of 308.81 g/mol, XLogP of 4.46, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2R,6R)-2-(4-chlorophenyl)-4,6-dimethyl-2,3-dihydropyran-6-yl]acetate is sourced from PubChem (CID 71478128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).