(2R,6R)-5-ethyl-6-methyl-2-(trichloromethyl)-1,3-dioxan-4-one

C8H11Cl3O3 — CID 54146770

IUPAC(2R,6R)-5-ethyl-6-methyl-2-(trichloromethyl)-1,3-dioxan-4-one
SMILESCCC1C(=O)O[C@H](C(Cl)(Cl)Cl)O[C@@H]1C
InChIInChI=1S/C8H11Cl3O3/c1-3-5-4(2)13-7(8(9,10)11)14-6(5)12/h4-5,7H,3H2,1-2H3/t4-,5?,7-/m1/s1
InChIKeyOEXUZMRTWARAHP-TWQFUJJMSA-N
MW261.53 g/mol
LogP2.67
Rot. Bonds1

About (2R,6R)-5-ethyl-6-methyl-2-(trichloromethyl)-1,3-dioxan-4-one

(2R,6R)-5-ethyl-6-methyl-2-(trichloromethyl)-1,3-dioxan-4-one (PubChem CID 54146770) has the molecular formula C8H11Cl3O3 and a molecular weight of 261.53 g/mol. Its IUPAC name is (2R,6R)-5-ethyl-6-methyl-2-(trichloromethyl)-1,3-dioxan-4-one.

Molecular Properties

Compound Name(2R,6R)-5-ethyl-6-methyl-2-(trichloromethyl)-1,3-dioxan-4-one
PubChem CID54146770
Molecular FormulaC8H11Cl3O3
Molecular Weight261.53 g/mol
Exact Mass259.98
IUPAC Name(2R,6R)-5-ethyl-6-methyl-2-(trichloromethyl)-1,3-dioxan-4-one
SMILESCCC1C(=O)O[C@H](C(Cl)(Cl)Cl)O[C@@H]1C
InChIInChI=1S/C8H11Cl3O3/c1-3-5-4(2)13-7(8(9,10)11)14-6(5)12/h4-5,7H,3H2,1-2H3/t4-,5?,7-/m1/s1
InChIKeyOEXUZMRTWARAHP-TWQFUJJMSA-N
XLogP2.67
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.53
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2R,6R)-5-ethyl-6-methyl-2-(trichloromethyl)-1,3-dioxan-4-one with MolForge

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Related Compounds

2-[(4S)-5-oxo-2-(trichloromethyl)-1,3-dioxolan-4-yl]acetic acid
CID 11780359
(2R,5R,6R)-2-tert-butyl-5-[(1S)-1-hydroxypropyl]-6-methyl-1,3-dioxan-4-one
CID 14739200
(2R,6R)-5-[(1S)-1-(2-aminophenyl)sulfanylpropyl]-2-tert-butyl-6-methyl-1,3-dioxan-4-one
CID 101063880
3-ethyloxiran-2-one
CID 21297762
3,4-diethylcyclobutane-1,2-dione
CID 141348046
(2R,5R)-5-(chloromethyl)-2-methyl-1,3-dioxolan-4-one
CID 55301328
(2R,5R,6R)-2-tert-butyl-6-methyl-5-[(1S)-1-phenylbutyl]-1,3-dioxan-4-one
CID 14739252
3-chloro-5-ethyl-4-methyloxolan-2-one
CID 126550365
(4R)-4-ethyloxetan-2-one
CID 14325240
5-ethyl-2-propan-2-yl-1,3-dioxolan-4-one
CID 73236280
4-ethyl-5-(trifluoromethyl)-1,3-dioxolan-2-one
CID 163608086
3-[2-[4-[2-(4-ethyl-2,5-dioxooxolan-3-yl)ethyl]-2,5-dioxooxolan-3-yl]ethyl]-4-methyloxolane-2,5-dione
CID 130186744

Frequently Asked Questions

What is the IUPAC name of (2R,6R)-5-ethyl-6-methyl-2-(trichloromethyl)-1,3-dioxan-4-one?
The IUPAC name of (2R,6R)-5-ethyl-6-methyl-2-(trichloromethyl)-1,3-dioxan-4-one (CID 54146770) is (2R,6R)-5-ethyl-6-methyl-2-(trichloromethyl)-1,3-dioxan-4-one.
What is the SMILES notation for (2R,6R)-5-ethyl-6-methyl-2-(trichloromethyl)-1,3-dioxan-4-one?
The canonical SMILES for (2R,6R)-5-ethyl-6-methyl-2-(trichloromethyl)-1,3-dioxan-4-one is CCC1C(=O)O[C@H](C(Cl)(Cl)Cl)O[C@@H]1C.
What is the InChIKey of (2R,6R)-5-ethyl-6-methyl-2-(trichloromethyl)-1,3-dioxan-4-one?
The InChIKey is OEXUZMRTWARAHP-TWQFUJJMSA-N. The full InChI is InChI=1S/C8H11Cl3O3/c1-3-5-4(2)13-7(8(9,10)11)14-6(5)12/h4-5,7H,3H2,1-2H3/t4-,5?,7-/m1/s1.
What are the key properties of (2R,6R)-5-ethyl-6-methyl-2-(trichloromethyl)-1,3-dioxan-4-one?
(2R,6R)-5-ethyl-6-methyl-2-(trichloromethyl)-1,3-dioxan-4-one has a molecular weight of 261.53 g/mol, XLogP of 2.67, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6R)-5-ethyl-6-methyl-2-(trichloromethyl)-1,3-dioxan-4-one is sourced from PubChem (CID 54146770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).