(2S)-4-chloro-2-(1-chloropropan-2-yl)-5-methyl-2,3-dihydropyran-6-one

C9H12Cl2O2 — CID 10036522

IUPAC(2S)-4-chloro-2-(1-chloropropan-2-yl)-5-methyl-2,3-dihydropyran-6-one
SMILESCC1=C(Cl)C[C@@H](C(C)CCl)OC1=O
InChIInChI=1S/C9H12Cl2O2/c1-5(4-10)8-3-7(11)6(2)9(12)13-8/h5,8H,3-4H2,1-2H3/t5?,8-/m0/s1
InChIKeyXWXOXDURKDRUHH-DWHDZERNSA-N
MW223.10 g/mol
LogP2.69
Rot. Bonds2

About (2S)-4-chloro-2-(1-chloropropan-2-yl)-5-methyl-2,3-dihydropyran-6-one

(2S)-4-chloro-2-(1-chloropropan-2-yl)-5-methyl-2,3-dihydropyran-6-one (PubChem CID 10036522) has the molecular formula C9H12Cl2O2 and a molecular weight of 223.10 g/mol. Its IUPAC name is (2S)-4-chloro-2-(1-chloropropan-2-yl)-5-methyl-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name(2S)-4-chloro-2-(1-chloropropan-2-yl)-5-methyl-2,3-dihydropyran-6-one
PubChem CID10036522
Molecular FormulaC9H12Cl2O2
Molecular Weight223.10 g/mol
Exact Mass222.02
IUPAC Name(2S)-4-chloro-2-(1-chloropropan-2-yl)-5-methyl-2,3-dihydropyran-6-one
SMILESCC1=C(Cl)C[C@@H](C(C)CCl)OC1=O
InChIInChI=1S/C9H12Cl2O2/c1-5(4-10)8-3-7(11)6(2)9(12)13-8/h5,8H,3-4H2,1-2H3/t5?,8-/m0/s1
InChIKeyXWXOXDURKDRUHH-DWHDZERNSA-N
XLogP2.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.10
LogP ≤ 52.69
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

(3E)-4-(chloromethyl)-3-(1-chloropentylidene)oxolan-2-one
CID 10421645
(3Z)-4-(chloromethyl)-3-(1-chloropentylidene)oxolan-2-one
CID 10421646
4-(Chloromethyl)-2-propan-2-yl-2,3-dihydropyran-6-one
CID 138691959
(2S)-4-chloro-2-[(E)-1-chloroprop-1-en-2-yl]-5-methyl-2,3-dihydropyran-6-one
CID 154496385
(6S)-4-chloro-6-[(z)-2-chloro-1-methylethenyl]-5,6-dihydro-3-methyl-2h-pyran-2-one
CID 10036437
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
4-chloro-2-[(Z)-1-chloroprop-1-en-2-yl]-5-methyl-2,3-dihydropyran-6-one
CID 23424598
4-Chloro-2-(1-chloroprop-1-en-2-yl)-5-methyl-2,3-dihydropyran-6-one
CID 71439028
(2S)-2-(dichloromethyl)-4-propan-2-yl-2,3-dihydropyran-6-one
CID 102321845
(3Z,4R)-4-(chloromethyl)-3-(1-chloropentylidene)oxolan-2-one
CID 102394959
2-(Chloromethyl)-4-propan-2-yl-2,3-dihydropyran-6-one
CID 129924427

Frequently Asked Questions

What is the IUPAC name of (2S)-4-chloro-2-(1-chloropropan-2-yl)-5-methyl-2,3-dihydropyran-6-one?
The IUPAC name of (2S)-4-chloro-2-(1-chloropropan-2-yl)-5-methyl-2,3-dihydropyran-6-one (CID 10036522) is (2S)-4-chloro-2-(1-chloropropan-2-yl)-5-methyl-2,3-dihydropyran-6-one.
What is the SMILES notation for (2S)-4-chloro-2-(1-chloropropan-2-yl)-5-methyl-2,3-dihydropyran-6-one?
The canonical SMILES for (2S)-4-chloro-2-(1-chloropropan-2-yl)-5-methyl-2,3-dihydropyran-6-one is CC1=C(Cl)C[C@@H](C(C)CCl)OC1=O.
What is the InChIKey of (2S)-4-chloro-2-(1-chloropropan-2-yl)-5-methyl-2,3-dihydropyran-6-one?
The InChIKey is XWXOXDURKDRUHH-DWHDZERNSA-N. The full InChI is InChI=1S/C9H12Cl2O2/c1-5(4-10)8-3-7(11)6(2)9(12)13-8/h5,8H,3-4H2,1-2H3/t5?,8-/m0/s1.
What are the key properties of (2S)-4-chloro-2-(1-chloropropan-2-yl)-5-methyl-2,3-dihydropyran-6-one?
(2S)-4-chloro-2-(1-chloropropan-2-yl)-5-methyl-2,3-dihydropyran-6-one has a molecular weight of 223.10 g/mol, XLogP of 2.69, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-chloro-2-(1-chloropropan-2-yl)-5-methyl-2,3-dihydropyran-6-one is sourced from PubChem (CID 10036522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).