(2S)-4-tert-butyl-2-(1,1-dichloroethyl)-2,3-dihydropyran-6-one

C11H16Cl2O2 — CID 121006491

IUPAC(2S)-4-tert-butyl-2-(1,1-dichloroethyl)-2,3-dihydropyran-6-one
SMILESCC(C)(C)C1=CC(=O)O[C@H](C(C)(Cl)Cl)C1
InChIInChI=1S/C11H16Cl2O2/c1-10(2,3)7-5-8(11(4,12)13)15-9(14)6-7/h6,8H,5H2,1-4H3/t8-/m0/s1
InChIKeyWMLWQBXDUGAABO-QMMMGPOBSA-N
MW251.15 g/mol
LogP3.47
Rot. Bonds1

About (2S)-4-tert-butyl-2-(1,1-dichloroethyl)-2,3-dihydropyran-6-one

(2S)-4-tert-butyl-2-(1,1-dichloroethyl)-2,3-dihydropyran-6-one (PubChem CID 121006491) has the molecular formula C11H16Cl2O2 and a molecular weight of 251.15 g/mol. Its IUPAC name is (2S)-4-tert-butyl-2-(1,1-dichloroethyl)-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name(2S)-4-tert-butyl-2-(1,1-dichloroethyl)-2,3-dihydropyran-6-one
PubChem CID121006491
Molecular FormulaC11H16Cl2O2
Molecular Weight251.15 g/mol
Exact Mass250.05
IUPAC Name(2S)-4-tert-butyl-2-(1,1-dichloroethyl)-2,3-dihydropyran-6-one
SMILESCC(C)(C)C1=CC(=O)O[C@H](C(C)(Cl)Cl)C1
InChIInChI=1S/C11H16Cl2O2/c1-10(2,3)7-5-8(11(4,12)13)15-9(14)6-7/h6,8H,5H2,1-4H3/t8-/m0/s1
InChIKeyWMLWQBXDUGAABO-QMMMGPOBSA-N
XLogP3.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.15
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[2,2,2-Trichloro-1-(2,4,4-trimethylcyclohex-2-en-1-yl)ethyl] acetate
CID 53878755
3-Chloro-4-methyl-2-(2-methylpropyl)-2,3-dihydropyran-6-one
CID 13412092
(2S,3S)-3-chloro-4-methyl-2-(2-methylpropyl)-2,3-dihydropyran-6-one
CID 13412093
(2S)-4-propan-2-yl-2-(trichloromethyl)-2,3-dihydropyran-6-one
CID 16752835
4-Propan-2-yl-2-(trichloromethyl)-2,3-dihydropyran-6-one
CID 73322268
(2S)-4-tert-butyl-2-(trichloromethyl)-2,3-dihydropyran-6-one
CID 102321841
(2S)-2-(dichloromethyl)-4-propan-2-yl-2,3-dihydropyran-6-one
CID 102321845
[(1R,5S)-5-chloro-2-(1,2-dichloroethyl)-4,4-dimethylcyclohex-2-en-1-yl] acetate
CID 102379789
2-(Chloromethyl)-4-propan-2-yl-2,3-dihydropyran-6-one
CID 129924427
(2R)-2-(chloromethyl)-4-propan-2-yl-2,3-dihydropyran-6-one
CID 130878397
(2S)-2-(chloromethyl)-4-propan-2-yl-2,3-dihydropyran-6-one
CID 131115196

Frequently Asked Questions

What is the IUPAC name of (2S)-4-tert-butyl-2-(1,1-dichloroethyl)-2,3-dihydropyran-6-one?
The IUPAC name of (2S)-4-tert-butyl-2-(1,1-dichloroethyl)-2,3-dihydropyran-6-one (CID 121006491) is (2S)-4-tert-butyl-2-(1,1-dichloroethyl)-2,3-dihydropyran-6-one.
What is the SMILES notation for (2S)-4-tert-butyl-2-(1,1-dichloroethyl)-2,3-dihydropyran-6-one?
The canonical SMILES for (2S)-4-tert-butyl-2-(1,1-dichloroethyl)-2,3-dihydropyran-6-one is CC(C)(C)C1=CC(=O)O[C@H](C(C)(Cl)Cl)C1.
What is the InChIKey of (2S)-4-tert-butyl-2-(1,1-dichloroethyl)-2,3-dihydropyran-6-one?
The InChIKey is WMLWQBXDUGAABO-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H16Cl2O2/c1-10(2,3)7-5-8(11(4,12)13)15-9(14)6-7/h6,8H,5H2,1-4H3/t8-/m0/s1.
What are the key properties of (2S)-4-tert-butyl-2-(1,1-dichloroethyl)-2,3-dihydropyran-6-one?
(2S)-4-tert-butyl-2-(1,1-dichloroethyl)-2,3-dihydropyran-6-one has a molecular weight of 251.15 g/mol, XLogP of 3.47, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-tert-butyl-2-(1,1-dichloroethyl)-2,3-dihydropyran-6-one is sourced from PubChem (CID 121006491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).