(2R)-2-(chloromethyl)-4-propan-2-yl-2,3-dihydropyran-6-one

C9H13ClO2 — CID 130878397

IUPAC(2R)-2-(chloromethyl)-4-propan-2-yl-2,3-dihydropyran-6-one
SMILESCC(C)C1=CC(=O)O[C@@H](CCl)C1
InChIInChI=1S/C9H13ClO2/c1-6(2)7-3-8(5-10)12-9(11)4-7/h4,6,8H,3,5H2,1-2H3/t8-/m1/s1
InChIKeyWEADQXDQXGCTGX-MRVPVSSYSA-N
MW188.65 g/mol
LogP2.12
Rot. Bonds2

About (2R)-2-(chloromethyl)-4-propan-2-yl-2,3-dihydropyran-6-one

(2R)-2-(chloromethyl)-4-propan-2-yl-2,3-dihydropyran-6-one (PubChem CID 130878397) has the molecular formula C9H13ClO2 and a molecular weight of 188.65 g/mol. Its IUPAC name is (2R)-2-(chloromethyl)-4-propan-2-yl-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name(2R)-2-(chloromethyl)-4-propan-2-yl-2,3-dihydropyran-6-one
PubChem CID130878397
Molecular FormulaC9H13ClO2
Molecular Weight188.65 g/mol
Exact Mass188.06
IUPAC Name(2R)-2-(chloromethyl)-4-propan-2-yl-2,3-dihydropyran-6-one
SMILESCC(C)C1=CC(=O)O[C@@H](CCl)C1
InChIInChI=1S/C9H13ClO2/c1-6(2)7-3-8(5-10)12-9(11)4-7/h4,6,8H,3,5H2,1-2H3/t8-/m1/s1
InChIKeyWEADQXDQXGCTGX-MRVPVSSYSA-N
XLogP2.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.65
LogP ≤ 52.12
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

ethyl (2E,4R,7Z)-4-[(1R)-2-chloro-1-hydroxyethyl]deca-2,7-dienoate
CID 89758190
[(1R,4S)-4-chloro-3-methylcyclohex-2-en-1-yl] acetate
CID 130934636
[(1S,4R)-4-chloro-3-methylcyclohex-2-en-1-yl] acetate
CID 134980872
(4-Chloro-3-methylcyclohex-2-en-1-yl) acetate
CID 129993563
ethyl (E,4R)-4-[(1R)-2-chloro-1-hydroxyethyl]-6-methylhept-2-enoate
CID 89759650
ethyl (4R)-4-[(1R)-2-chloro-1-hydroxyethyl]deca-2,7-dienoate
CID 123643013
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
(2S)-4-chloro-2-(1-chloropropan-2-yl)-5-methyl-2,3-dihydropyran-6-one
CID 10036522
2-(3-chloropropyl)-3-methyl-2H-furan-5-one
CID 11769058
4-Methyl-2-propan-2-yl-2,3-dihydropyran-6-one
CID 12605902
3-Chloro-4-methyl-2-propan-2-yl-2,3-dihydropyran-6-one
CID 13412090

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(chloromethyl)-4-propan-2-yl-2,3-dihydropyran-6-one?
The IUPAC name of (2R)-2-(chloromethyl)-4-propan-2-yl-2,3-dihydropyran-6-one (CID 130878397) is (2R)-2-(chloromethyl)-4-propan-2-yl-2,3-dihydropyran-6-one.
What is the SMILES notation for (2R)-2-(chloromethyl)-4-propan-2-yl-2,3-dihydropyran-6-one?
The canonical SMILES for (2R)-2-(chloromethyl)-4-propan-2-yl-2,3-dihydropyran-6-one is CC(C)C1=CC(=O)O[C@@H](CCl)C1.
What is the InChIKey of (2R)-2-(chloromethyl)-4-propan-2-yl-2,3-dihydropyran-6-one?
The InChIKey is WEADQXDQXGCTGX-MRVPVSSYSA-N. The full InChI is InChI=1S/C9H13ClO2/c1-6(2)7-3-8(5-10)12-9(11)4-7/h4,6,8H,3,5H2,1-2H3/t8-/m1/s1.
What are the key properties of (2R)-2-(chloromethyl)-4-propan-2-yl-2,3-dihydropyran-6-one?
(2R)-2-(chloromethyl)-4-propan-2-yl-2,3-dihydropyran-6-one has a molecular weight of 188.65 g/mol, XLogP of 2.12, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(chloromethyl)-4-propan-2-yl-2,3-dihydropyran-6-one is sourced from PubChem (CID 130878397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).