(5S,6R)-5-chloro-4,4-dimethyl-6-(2-methylpropyl)oxan-2-one

C11H19ClO2 — CID 130763736

IUPAC(5S,6R)-5-chloro-4,4-dimethyl-6-(2-methylpropyl)oxan-2-one
SMILESCC(C)C[C@H]1OC(=O)CC(C)(C)[C@@H]1Cl
InChIInChI=1S/C11H19ClO2/c1-7(2)5-8-10(12)11(3,4)6-9(13)14-8/h7-8,10H,5-6H2,1-4H3/t8-,10-/m1/s1
InChIKeyWJALOWNIBPLXTJ-PSASIEDQSA-N
MW218.72 g/mol
LogP2.98
Rot. Bonds2

About (5S,6R)-5-chloro-4,4-dimethyl-6-(2-methylpropyl)oxan-2-one

(5S,6R)-5-chloro-4,4-dimethyl-6-(2-methylpropyl)oxan-2-one (PubChem CID 130763736) has the molecular formula C11H19ClO2 and a molecular weight of 218.72 g/mol. Its IUPAC name is (5S,6R)-5-chloro-4,4-dimethyl-6-(2-methylpropyl)oxan-2-one.

Molecular Properties

Compound Name(5S,6R)-5-chloro-4,4-dimethyl-6-(2-methylpropyl)oxan-2-one
PubChem CID130763736
Molecular FormulaC11H19ClO2
Molecular Weight218.72 g/mol
Exact Mass218.11
IUPAC Name(5S,6R)-5-chloro-4,4-dimethyl-6-(2-methylpropyl)oxan-2-one
SMILESCC(C)C[C@H]1OC(=O)CC(C)(C)[C@@H]1Cl
InChIInChI=1S/C11H19ClO2/c1-7(2)5-8-10(12)11(3,4)6-9(13)14-8/h7-8,10H,5-6H2,1-4H3/t8-,10-/m1/s1
InChIKeyWJALOWNIBPLXTJ-PSASIEDQSA-N
XLogP2.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.72
LogP ≤ 52.98
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

5-(1-iodoethyl)-4,4-dimethyloxolan-2-one
CID 71405328
(4S,5S)-4,5-bis(2-methylpropyl)-1,3-dioxolan-2-one
CID 131845339
5-hydroxy-4-methyl-6-(2-methylpropyl)oxan-2-one
CID 13412077
(4R,5R)-3,4-dihydroxy-5-(2-methylpropyl)oxolan-2-one
CID 58151972
3,3-dimethyl-4-(2-methylpropyl)oxane
CID 171768959
5-(azidomethyl)-4,4-dimethyloxolan-2-one
CID 151636608
6-methyl-2-(2-methylpropyl)-1,3-dioxan-4-one
CID 54189030
(3R)-3-methyl-3-(2-methylpropyl)oxolane-2,5-dione
CID 94840979
3,3-dimethyl-2-(2-methylpropyl)oxetane
CID 171398553
2,2-dimethyl-6-(2-methylpropyl)-5-propan-2-ylmorpholine
CID 114868494
(3-methyl-5-oxo-2-propan-2-yloxolan-3-yl) 2-methylbutanoate
CID 118546530
(4S,5S)-4-cyclopropyl-5-hydroxy-4-methyloxolan-2-one
CID 131041836

Frequently Asked Questions

What is the IUPAC name of (5S,6R)-5-chloro-4,4-dimethyl-6-(2-methylpropyl)oxan-2-one?
The IUPAC name of (5S,6R)-5-chloro-4,4-dimethyl-6-(2-methylpropyl)oxan-2-one (CID 130763736) is (5S,6R)-5-chloro-4,4-dimethyl-6-(2-methylpropyl)oxan-2-one.
What is the SMILES notation for (5S,6R)-5-chloro-4,4-dimethyl-6-(2-methylpropyl)oxan-2-one?
The canonical SMILES for (5S,6R)-5-chloro-4,4-dimethyl-6-(2-methylpropyl)oxan-2-one is CC(C)C[C@H]1OC(=O)CC(C)(C)[C@@H]1Cl.
What is the InChIKey of (5S,6R)-5-chloro-4,4-dimethyl-6-(2-methylpropyl)oxan-2-one?
The InChIKey is WJALOWNIBPLXTJ-PSASIEDQSA-N. The full InChI is InChI=1S/C11H19ClO2/c1-7(2)5-8-10(12)11(3,4)6-9(13)14-8/h7-8,10H,5-6H2,1-4H3/t8-,10-/m1/s1.
What are the key properties of (5S,6R)-5-chloro-4,4-dimethyl-6-(2-methylpropyl)oxan-2-one?
(5S,6R)-5-chloro-4,4-dimethyl-6-(2-methylpropyl)oxan-2-one has a molecular weight of 218.72 g/mol, XLogP of 2.98, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R)-5-chloro-4,4-dimethyl-6-(2-methylpropyl)oxan-2-one is sourced from PubChem (CID 130763736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).