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

C9H13ClO2 — CID 13412091

IUPAC(2S,3S)-3-chloro-4-methyl-2-propan-2-yl-2,3-dihydropyran-6-one
SMILESCC1=CC(=O)O[C@@H](C(C)C)[C@H]1Cl
InChIInChI=1S/C9H13ClO2/c1-5(2)9-8(10)6(3)4-7(11)12-9/h4-5,8-9H,1-3H3/t8-,9-/m0/s1
InChIKeyHJCIVBCNLWIUDK-IUCAKERBSA-N
MW188.65 g/mol
LogP2.12
Rot. Bonds1

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

(2S,3S)-3-chloro-4-methyl-2-propan-2-yl-2,3-dihydropyran-6-one (PubChem CID 13412091) has the molecular formula C9H13ClO2 and a molecular weight of 188.65 g/mol. Its IUPAC name is (2S,3S)-3-chloro-4-methyl-2-propan-2-yl-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name(2S,3S)-3-chloro-4-methyl-2-propan-2-yl-2,3-dihydropyran-6-one
PubChem CID13412091
Molecular FormulaC9H13ClO2
Molecular Weight188.65 g/mol
Exact Mass188.06
IUPAC Name(2S,3S)-3-chloro-4-methyl-2-propan-2-yl-2,3-dihydropyran-6-one
SMILESCC1=CC(=O)O[C@@H](C(C)C)[C@H]1Cl
InChIInChI=1S/C9H13ClO2/c1-5(2)9-8(10)6(3)4-7(11)12-9/h4-5,8-9H,1-3H3/t8-,9-/m0/s1
InChIKeyHJCIVBCNLWIUDK-IUCAKERBSA-N
XLogP2.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
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

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
(4-Chloro-2,6-dimethylcyclohex-2-en-1-yl) acetate
CID 164165888
(6S)-4-chloro-6-[(z)-2-chloro-1-methylethenyl]-5,6-dihydro-3-methyl-2h-pyran-2-one
CID 10036437
(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
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
ethyl (2Z)-2-[2-(chloromethyl)-6-pentyl-2,3-dihydropyran-4-ylidene]acetate
CID 15480392
(2S)-4-propan-2-yl-2-(trichloromethyl)-2,3-dihydropyran-6-one
CID 16752835

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-chloro-4-methyl-2-propan-2-yl-2,3-dihydropyran-6-one?
The IUPAC name of (2S,3S)-3-chloro-4-methyl-2-propan-2-yl-2,3-dihydropyran-6-one (CID 13412091) is (2S,3S)-3-chloro-4-methyl-2-propan-2-yl-2,3-dihydropyran-6-one.
What is the SMILES notation for (2S,3S)-3-chloro-4-methyl-2-propan-2-yl-2,3-dihydropyran-6-one?
The canonical SMILES for (2S,3S)-3-chloro-4-methyl-2-propan-2-yl-2,3-dihydropyran-6-one is CC1=CC(=O)O[C@@H](C(C)C)[C@H]1Cl.
What is the InChIKey of (2S,3S)-3-chloro-4-methyl-2-propan-2-yl-2,3-dihydropyran-6-one?
The InChIKey is HJCIVBCNLWIUDK-IUCAKERBSA-N. The full InChI is InChI=1S/C9H13ClO2/c1-5(2)9-8(10)6(3)4-7(11)12-9/h4-5,8-9H,1-3H3/t8-,9-/m0/s1.
What are the key properties of (2S,3S)-3-chloro-4-methyl-2-propan-2-yl-2,3-dihydropyran-6-one?
(2S,3S)-3-chloro-4-methyl-2-propan-2-yl-2,3-dihydropyran-6-one has a molecular weight of 188.65 g/mol, XLogP of 2.12, 1 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-propan-2-yl-2,3-dihydropyran-6-one is sourced from PubChem (CID 13412091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).