(2S,3S)-3-chloro-4-methyl-2-(2-methylpropyl)-2,3-dihydropyran-6-one

C10H15ClO2 — CID 13412093

IUPAC(2S,3S)-3-chloro-4-methyl-2-(2-methylpropyl)-2,3-dihydropyran-6-one
SMILESCC1=CC(=O)O[C@@H](CC(C)C)[C@H]1Cl
InChIInChI=1S/C10H15ClO2/c1-6(2)4-8-10(11)7(3)5-9(12)13-8/h5-6,8,10H,4H2,1-3H3/t8-,10-/m0/s1
InChIKeyQFDHCZMCQIXYIK-WPRPVWTQSA-N
MW202.68 g/mol
LogP2.51
Rot. Bonds2

About (2S,3S)-3-chloro-4-methyl-2-(2-methylpropyl)-2,3-dihydropyran-6-one

(2S,3S)-3-chloro-4-methyl-2-(2-methylpropyl)-2,3-dihydropyran-6-one (PubChem CID 13412093) has the molecular formula C10H15ClO2 and a molecular weight of 202.68 g/mol. Its IUPAC name is (2S,3S)-3-chloro-4-methyl-2-(2-methylpropyl)-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name(2S,3S)-3-chloro-4-methyl-2-(2-methylpropyl)-2,3-dihydropyran-6-one
PubChem CID13412093
Molecular FormulaC10H15ClO2
Molecular Weight202.68 g/mol
Exact Mass202.08
IUPAC Name(2S,3S)-3-chloro-4-methyl-2-(2-methylpropyl)-2,3-dihydropyran-6-one
SMILESCC1=CC(=O)O[C@@H](CC(C)C)[C@H]1Cl
InChIInChI=1S/C10H15ClO2/c1-6(2)4-8-10(11)7(3)5-9(12)13-8/h5-6,8,10H,4H2,1-3H3/t8-,10-/m0/s1
InChIKeyQFDHCZMCQIXYIK-WPRPVWTQSA-N
XLogP2.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.68
LogP ≤ 52.51
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-Methyl-5-propan-2-ylcyclohex-2-en-1-yl) 2-chloroacetate
CID 123637460
4-(Chloromethyl)-2-propan-2-yl-2,3-dihydropyran-6-one
CID 138691959
(4-Chloro-2,6-dimethylcyclohex-2-en-1-yl) acetate
CID 164165888
2-(3-chloropropyl)-3-methyl-2H-furan-5-one
CID 11769058
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)-4-propan-2-yl-2-(trichloromethyl)-2,3-dihydropyran-6-one
CID 16752835
2-(Chloromethyl)-4-methyl-2,3-dihydropyran-6-one
CID 55301270
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

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-chloro-4-methyl-2-(2-methylpropyl)-2,3-dihydropyran-6-one?
The IUPAC name of (2S,3S)-3-chloro-4-methyl-2-(2-methylpropyl)-2,3-dihydropyran-6-one (CID 13412093) is (2S,3S)-3-chloro-4-methyl-2-(2-methylpropyl)-2,3-dihydropyran-6-one.
What is the SMILES notation for (2S,3S)-3-chloro-4-methyl-2-(2-methylpropyl)-2,3-dihydropyran-6-one?
The canonical SMILES for (2S,3S)-3-chloro-4-methyl-2-(2-methylpropyl)-2,3-dihydropyran-6-one is CC1=CC(=O)O[C@@H](CC(C)C)[C@H]1Cl.
What is the InChIKey of (2S,3S)-3-chloro-4-methyl-2-(2-methylpropyl)-2,3-dihydropyran-6-one?
The InChIKey is QFDHCZMCQIXYIK-WPRPVWTQSA-N. The full InChI is InChI=1S/C10H15ClO2/c1-6(2)4-8-10(11)7(3)5-9(12)13-8/h5-6,8,10H,4H2,1-3H3/t8-,10-/m0/s1.
What are the key properties of (2S,3S)-3-chloro-4-methyl-2-(2-methylpropyl)-2,3-dihydropyran-6-one?
(2S,3S)-3-chloro-4-methyl-2-(2-methylpropyl)-2,3-dihydropyran-6-one has a molecular weight of 202.68 g/mol, XLogP of 2.51, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-chloro-4-methyl-2-(2-methylpropyl)-2,3-dihydropyran-6-one is sourced from PubChem (CID 13412093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).