(2S,3R)-2-(4-chlorophenyl)-3-methyl-2,3-dihydropyran-6-one

C12H11ClO2 — CID 16725269

IUPAC(2S,3R)-2-(4-chlorophenyl)-3-methyl-2,3-dihydropyran-6-one
SMILESC[C@@H]1C=CC(=O)O[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C12H11ClO2/c1-8-2-7-11(14)15-12(8)9-3-5-10(13)6-4-9/h2-8,12H,1H3/t8-,12+/m1/s1
InChIKeyWZNPEZOBJVWTKI-PELKAZGASA-N
MW222.67 g/mol
LogP3.13
Rot. Bonds1

About (2S,3R)-2-(4-chlorophenyl)-3-methyl-2,3-dihydropyran-6-one

(2S,3R)-2-(4-chlorophenyl)-3-methyl-2,3-dihydropyran-6-one (PubChem CID 16725269) has the molecular formula C12H11ClO2 and a molecular weight of 222.67 g/mol. Its IUPAC name is (2S,3R)-2-(4-chlorophenyl)-3-methyl-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name(2S,3R)-2-(4-chlorophenyl)-3-methyl-2,3-dihydropyran-6-one
PubChem CID16725269
Molecular FormulaC12H11ClO2
Molecular Weight222.67 g/mol
Exact Mass222.04
IUPAC Name(2S,3R)-2-(4-chlorophenyl)-3-methyl-2,3-dihydropyran-6-one
SMILESC[C@@H]1C=CC(=O)O[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C12H11ClO2/c1-8-2-7-11(14)15-12(8)9-3-5-10(13)6-4-9/h2-8,12H,1H3/t8-,12+/m1/s1
InChIKeyWZNPEZOBJVWTKI-PELKAZGASA-N
XLogP3.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.67
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 7007
Ethyl 4-chlorobenzoate
CID 81785
6-phenyl-5,6-dihydro-2H-pyran-2-one
CID 11105852
NCS-356 sodium
CID 23681234
2-(4-Methylphenyl)-2,3-dihydropyran-6-one
CID 53483992
Benzenemethanol, 4-chloro-, 1-acetate
CID 79407
Allyl 4-chlorobenzoate
CID 222325
4-Chlorostilbene oxide
CID 608511
5-(4-Chlorophenyl)tetrahydrofuran-2(3H)-one
CID 86723
9-(4-Chlorophenyl)-6,10-dioxaspiro[4.5]dec-8-en-7-one
CID 752490
(2S,3R)-3,5-dimethyl-2-phenyl-2,3-dihydropyran-6-one
CID 16725266
7-Chloro-3-(4-chlorophenyl)-1,4-dioxaspiro[4.5]deca-6,9-dien-8-one
CID 73346073

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-(4-chlorophenyl)-3-methyl-2,3-dihydropyran-6-one?
The IUPAC name of (2S,3R)-2-(4-chlorophenyl)-3-methyl-2,3-dihydropyran-6-one (CID 16725269) is (2S,3R)-2-(4-chlorophenyl)-3-methyl-2,3-dihydropyran-6-one.
What is the SMILES notation for (2S,3R)-2-(4-chlorophenyl)-3-methyl-2,3-dihydropyran-6-one?
The canonical SMILES for (2S,3R)-2-(4-chlorophenyl)-3-methyl-2,3-dihydropyran-6-one is C[C@@H]1C=CC(=O)O[C@@H]1c1ccc(Cl)cc1.
What is the InChIKey of (2S,3R)-2-(4-chlorophenyl)-3-methyl-2,3-dihydropyran-6-one?
The InChIKey is WZNPEZOBJVWTKI-PELKAZGASA-N. The full InChI is InChI=1S/C12H11ClO2/c1-8-2-7-11(14)15-12(8)9-3-5-10(13)6-4-9/h2-8,12H,1H3/t8-,12+/m1/s1.
What are the key properties of (2S,3R)-2-(4-chlorophenyl)-3-methyl-2,3-dihydropyran-6-one?
(2S,3R)-2-(4-chlorophenyl)-3-methyl-2,3-dihydropyran-6-one has a molecular weight of 222.67 g/mol, XLogP of 3.13, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-(4-chlorophenyl)-3-methyl-2,3-dihydropyran-6-one is sourced from PubChem (CID 16725269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).