(2R,5S)-2-tert-butyl-5-(dichloromethyl)-5-hydroxy-2-methyloxolan-3-one

C10H16Cl2O3 — CID 878019

IUPAC(2R,5S)-2-tert-butyl-5-(dichloromethyl)-5-hydroxy-2-methyloxolan-3-one
SMILESCC(C)(C)[C@@]1(C)O[C@](O)(C(Cl)Cl)CC1=O
InChIInChI=1S/C10H16Cl2O3/c1-8(2,3)9(4)6(13)5-10(14,15-9)7(11)12/h7,14H,5H2,1-4H3/t9-,10-/m0/s1
InChIKeyADFBOHINSCUDJG-UWVGGRQHSA-N
MW255.14 g/mol
LogP2.27
Rot. Bonds1

About (2R,5S)-2-tert-butyl-5-(dichloromethyl)-5-hydroxy-2-methyloxolan-3-one

(2R,5S)-2-tert-butyl-5-(dichloromethyl)-5-hydroxy-2-methyloxolan-3-one (PubChem CID 878019) has the molecular formula C10H16Cl2O3 and a molecular weight of 255.14 g/mol. Its IUPAC name is (2R,5S)-2-tert-butyl-5-(dichloromethyl)-5-hydroxy-2-methyloxolan-3-one.

Molecular Properties

Compound Name(2R,5S)-2-tert-butyl-5-(dichloromethyl)-5-hydroxy-2-methyloxolan-3-one
PubChem CID878019
Molecular FormulaC10H16Cl2O3
Molecular Weight255.14 g/mol
Exact Mass254.05
IUPAC Name(2R,5S)-2-tert-butyl-5-(dichloromethyl)-5-hydroxy-2-methyloxolan-3-one
SMILESCC(C)(C)[C@@]1(C)O[C@](O)(C(Cl)Cl)CC1=O
InChIInChI=1S/C10H16Cl2O3/c1-8(2,3)9(4)6(13)5-10(14,15-9)7(11)12/h7,14H,5H2,1-4H3/t9-,10-/m0/s1
InChIKeyADFBOHINSCUDJG-UWVGGRQHSA-N
XLogP2.27
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.14
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-tert-butyl-5-hydroxy-2-methyl-5-(trifluoromethyl)oxolan-3-one
CID 2880692
(2R,5S)-2-tert-butyl-5-hydroxy-2-methyl-5-(trifluoromethyl)oxolan-3-one
CID 699731
(4R)-4-(dichloromethyl)-4-methyloxetan-2-one
CID 131848322
trans-(2S,5S)-2,5-dihydroxy-2,5-dimethylcyclohexane-1,4-dione
CID 97161679
5-hydroxy-2,2-dimethyloxolan-3-one
CID 53438929
4-(2,2-dimethylpropanoyl)-2,2,5,5-tetramethyloxolan-3-one
CID 79917628
5-tert-butyl-5-hydroxyoxolane-2,3-dione
CID 546373
2,2-dimethyloxolan-3-one
CID 13010294
4-hydroxy-2,2,4-trimethyloxan-3-one
CID 14977611
2-chloro-2-(2,2-dichloroethyl)-3,3-dimethylcyclobutan-1-one
CID 12659724
3-hydroxy-3-methyl-6-propan-2-ylcyclohexane-1,2-dione
CID 12972800
4-(2-hydroxy-2-methylcyclopentyl)-2,2-dimethyloxolan-3-one
CID 130673696

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-2-tert-butyl-5-(dichloromethyl)-5-hydroxy-2-methyloxolan-3-one?
The IUPAC name of (2R,5S)-2-tert-butyl-5-(dichloromethyl)-5-hydroxy-2-methyloxolan-3-one (CID 878019) is (2R,5S)-2-tert-butyl-5-(dichloromethyl)-5-hydroxy-2-methyloxolan-3-one.
What is the SMILES notation for (2R,5S)-2-tert-butyl-5-(dichloromethyl)-5-hydroxy-2-methyloxolan-3-one?
The canonical SMILES for (2R,5S)-2-tert-butyl-5-(dichloromethyl)-5-hydroxy-2-methyloxolan-3-one is CC(C)(C)[C@@]1(C)O[C@](O)(C(Cl)Cl)CC1=O.
What is the InChIKey of (2R,5S)-2-tert-butyl-5-(dichloromethyl)-5-hydroxy-2-methyloxolan-3-one?
The InChIKey is ADFBOHINSCUDJG-UWVGGRQHSA-N. The full InChI is InChI=1S/C10H16Cl2O3/c1-8(2,3)9(4)6(13)5-10(14,15-9)7(11)12/h7,14H,5H2,1-4H3/t9-,10-/m0/s1.
What are the key properties of (2R,5S)-2-tert-butyl-5-(dichloromethyl)-5-hydroxy-2-methyloxolan-3-one?
(2R,5S)-2-tert-butyl-5-(dichloromethyl)-5-hydroxy-2-methyloxolan-3-one has a molecular weight of 255.14 g/mol, XLogP of 2.27, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-2-tert-butyl-5-(dichloromethyl)-5-hydroxy-2-methyloxolan-3-one is sourced from PubChem (CID 878019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).