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

C10H13Cl3O2 — CID 102321841

IUPAC(2S)-4-tert-butyl-2-(trichloromethyl)-2,3-dihydropyran-6-one
SMILESCC(C)(C)C1=CC(=O)O[C@H](C(Cl)(Cl)Cl)C1
InChIInChI=1S/C10H13Cl3O2/c1-9(2,3)6-4-7(10(11,12)13)15-8(14)5-6/h5,7H,4H2,1-3H3/t7-/m0/s1
InChIKeyGHYNIXCNZWRWRL-ZETCQYMHSA-N
MW271.57 g/mol
LogP3.64
Rot. Bonds

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

(2S)-4-tert-butyl-2-(trichloromethyl)-2,3-dihydropyran-6-one (PubChem CID 102321841) has the molecular formula C10H13Cl3O2 and a molecular weight of 271.57 g/mol. Its IUPAC name is (2S)-4-tert-butyl-2-(trichloromethyl)-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name(2S)-4-tert-butyl-2-(trichloromethyl)-2,3-dihydropyran-6-one
PubChem CID102321841
Molecular FormulaC10H13Cl3O2
Molecular Weight271.57 g/mol
Exact Mass270.00
IUPAC Name(2S)-4-tert-butyl-2-(trichloromethyl)-2,3-dihydropyran-6-one
SMILESCC(C)(C)C1=CC(=O)O[C@H](C(Cl)(Cl)Cl)C1
InChIInChI=1S/C10H13Cl3O2/c1-9(2,3)6-4-7(10(11,12)13)15-8(14)5-6/h5,7H,4H2,1-3H3/t7-/m0/s1
InChIKeyGHYNIXCNZWRWRL-ZETCQYMHSA-N
XLogP3.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.57
LogP ≤ 53.64
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

4-(Chloromethyl)-2-propan-2-yl-2,3-dihydropyran-6-one
CID 138691959
(3-Chloro-6,6-dimethylcyclohex-2-en-1-yl) acetate
CID 12933601
3-Chloro-4-methyl-2-propan-2-yl-2,3-dihydropyran-6-one
CID 13412090
(2S,3S)-3-chloro-4-methyl-2-propan-2-yl-2,3-dihydropyran-6-one
CID 13412091
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)-2-(dichloromethyl)-4-propan-2-yl-2,3-dihydropyran-6-one
CID 102321845
(2S)-4-tert-butyl-2-(1,1-dichloroethyl)-2,3-dihydropyran-6-one
CID 121006491
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

Frequently Asked Questions

What is the IUPAC name of (2S)-4-tert-butyl-2-(trichloromethyl)-2,3-dihydropyran-6-one?
The IUPAC name of (2S)-4-tert-butyl-2-(trichloromethyl)-2,3-dihydropyran-6-one (CID 102321841) is (2S)-4-tert-butyl-2-(trichloromethyl)-2,3-dihydropyran-6-one.
What is the SMILES notation for (2S)-4-tert-butyl-2-(trichloromethyl)-2,3-dihydropyran-6-one?
The canonical SMILES for (2S)-4-tert-butyl-2-(trichloromethyl)-2,3-dihydropyran-6-one is CC(C)(C)C1=CC(=O)O[C@H](C(Cl)(Cl)Cl)C1.
What is the InChIKey of (2S)-4-tert-butyl-2-(trichloromethyl)-2,3-dihydropyran-6-one?
The InChIKey is GHYNIXCNZWRWRL-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H13Cl3O2/c1-9(2,3)6-4-7(10(11,12)13)15-8(14)5-6/h5,7H,4H2,1-3H3/t7-/m0/s1.
What are the key properties of (2S)-4-tert-butyl-2-(trichloromethyl)-2,3-dihydropyran-6-one?
(2S)-4-tert-butyl-2-(trichloromethyl)-2,3-dihydropyran-6-one has a molecular weight of 271.57 g/mol, XLogP of 3.64, 0 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-(trichloromethyl)-2,3-dihydropyran-6-one is sourced from PubChem (CID 102321841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).