(1R)-2,2,2-trichloro-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol

C7H11Cl3O3 — CID 59052003

IUPAC(1R)-2,2,2-trichloro-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol
SMILESCC1(C)OC[C@@H]([C@@H](O)C(Cl)(Cl)Cl)O1
InChIInChI=1S/C7H11Cl3O3/c1-6(2)12-3-4(13-6)5(11)7(8,9)10/h4-5,11H,3H2,1-2H3/t4-,5+/m0/s1
InChIKeyALHXAMFLMOLBEY-CRCLSJGQSA-N
MW249.52 g/mol
LogP1.87
Rot. Bonds1

About (1R)-2,2,2-trichloro-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol

(1R)-2,2,2-trichloro-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol (PubChem CID 59052003) has the molecular formula C7H11Cl3O3 and a molecular weight of 249.52 g/mol. Its IUPAC name is (1R)-2,2,2-trichloro-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol.

Molecular Properties

Compound Name(1R)-2,2,2-trichloro-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol
PubChem CID59052003
Molecular FormulaC7H11Cl3O3
Molecular Weight249.52 g/mol
Exact Mass247.98
IUPAC Name(1R)-2,2,2-trichloro-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol
SMILESCC1(C)OC[C@@H]([C@@H](O)C(Cl)(Cl)Cl)O1
InChIInChI=1S/C7H11Cl3O3/c1-6(2)12-3-4(13-6)5(11)7(8,9)10/h4-5,11H,3H2,1-2H3/t4-,5+/m0/s1
InChIKeyALHXAMFLMOLBEY-CRCLSJGQSA-N
XLogP1.87
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.52
LogP ≤ 51.87
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

bis(2,2-dimethyl-1,3-dioxolan-4-yl)methanol
CID 4047032
2-chloro-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-methylpropanoic acid
CID 175078711
(1S)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol
CID 122451653
3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluoro-3-hydroxypropanoic acid
CID 70971511
(2,2-dimethyl-1,3-dioxolan-4-yl)-(2,2,2-trifluoroethoxy)methanol
CID 173017765
sodium 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluoro-3-hydroxypropanoate
CID 142696883
4-[(1R)-1-chloroethyl]-2,2-dimethyl-1,3-dioxolane
CID 130925842
1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol
CID 68974036
S-tert-butyl 3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluoro-3-hydroxypropanethioate
CID 134990555
(2R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyacetaldehyde
CID 129075073
ethyl (3R)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluoro-3-hydroxypropanoate
CID 13477298
(1S,2S)-1,2-bis[(4R)-2-(deuteriomethyl)-2-methyl-1,3-dioxolan-4-yl]ethane-1,2-diol
CID 57154703

Frequently Asked Questions

What is the IUPAC name of (1R)-2,2,2-trichloro-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol?
The IUPAC name of (1R)-2,2,2-trichloro-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol (CID 59052003) is (1R)-2,2,2-trichloro-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol.
What is the SMILES notation for (1R)-2,2,2-trichloro-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol?
The canonical SMILES for (1R)-2,2,2-trichloro-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol is CC1(C)OC[C@@H]([C@@H](O)C(Cl)(Cl)Cl)O1.
What is the InChIKey of (1R)-2,2,2-trichloro-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol?
The InChIKey is ALHXAMFLMOLBEY-CRCLSJGQSA-N. The full InChI is InChI=1S/C7H11Cl3O3/c1-6(2)12-3-4(13-6)5(11)7(8,9)10/h4-5,11H,3H2,1-2H3/t4-,5+/m0/s1.
What are the key properties of (1R)-2,2,2-trichloro-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol?
(1R)-2,2,2-trichloro-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol has a molecular weight of 249.52 g/mol, XLogP of 1.87, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2,2,2-trichloro-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol is sourced from PubChem (CID 59052003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).