(3S,4R)-3-(2,2-dichloroethyl)-4-methyloxolane

C7H12Cl2O — CID 10821315

IUPAC(3S,4R)-3-(2,2-dichloroethyl)-4-methyloxolane
SMILESC[C@H]1COC[C@H]1CC(Cl)Cl
InChIInChI=1S/C7H12Cl2O/c1-5-3-10-4-6(5)2-7(8)9/h5-7H,2-4H2,1H3/t5-,6+/m0/s1
InChIKeyCXNLPDHVTXWNIC-NTSWFWBYSA-N
MW183.08 g/mol
LogP2.46
Rot. Bonds2

About (3S,4R)-3-(2,2-dichloroethyl)-4-methyloxolane

(3S,4R)-3-(2,2-dichloroethyl)-4-methyloxolane (PubChem CID 10821315) has the molecular formula C7H12Cl2O and a molecular weight of 183.08 g/mol. Its IUPAC name is (3S,4R)-3-(2,2-dichloroethyl)-4-methyloxolane.

Molecular Properties

Compound Name(3S,4R)-3-(2,2-dichloroethyl)-4-methyloxolane
PubChem CID10821315
Molecular FormulaC7H12Cl2O
Molecular Weight183.08 g/mol
Exact Mass182.03
IUPAC Name(3S,4R)-3-(2,2-dichloroethyl)-4-methyloxolane
SMILESC[C@H]1COC[C@H]1CC(Cl)Cl
InChIInChI=1S/C7H12Cl2O/c1-5-3-10-4-6(5)2-7(8)9/h5-7H,2-4H2,1H3/t5-,6+/m0/s1
InChIKeyCXNLPDHVTXWNIC-NTSWFWBYSA-N
XLogP2.46
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.08
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

ethane;3-methyl-4-(2-methylpropyl)oxolane
CID 142538144
(4-methyloxolan-3-yl)methanol
CID 53402099
[(3R,4S)-4-methyloxolan-3-yl]methanol
CID 95165244
trimethyl-[[(3R)-4-methyloxolan-3-yl]methyl]silane
CID 135056830
ethane;methane;3-methyl-4-propyloxolane
CID 144611295
(3S,4R,5R)-3-ethyl-4,5-dimethyloxane
CID 118946155
3-ethyl-5-methyloxan-4-ol
CID 59103761
(3R)-3,4-dimethyloxolane;ethene
CID 145261700
(4-methyloxolan-3-yl)methoxymethanedithioic acid
CID 175489217
4-(2-methylpropyl)oxolane-3-carboxylic acid
CID 84766287
3-methyl-4-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)oxolane
CID 101115659
4-ethyl-3,5-dimethyloxane
CID 91432465

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-(2,2-dichloroethyl)-4-methyloxolane?
The IUPAC name of (3S,4R)-3-(2,2-dichloroethyl)-4-methyloxolane (CID 10821315) is (3S,4R)-3-(2,2-dichloroethyl)-4-methyloxolane.
What is the SMILES notation for (3S,4R)-3-(2,2-dichloroethyl)-4-methyloxolane?
The canonical SMILES for (3S,4R)-3-(2,2-dichloroethyl)-4-methyloxolane is C[C@H]1COC[C@H]1CC(Cl)Cl.
What is the InChIKey of (3S,4R)-3-(2,2-dichloroethyl)-4-methyloxolane?
The InChIKey is CXNLPDHVTXWNIC-NTSWFWBYSA-N. The full InChI is InChI=1S/C7H12Cl2O/c1-5-3-10-4-6(5)2-7(8)9/h5-7H,2-4H2,1H3/t5-,6+/m0/s1.
What are the key properties of (3S,4R)-3-(2,2-dichloroethyl)-4-methyloxolane?
(3S,4R)-3-(2,2-dichloroethyl)-4-methyloxolane has a molecular weight of 183.08 g/mol, XLogP of 2.46, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-(2,2-dichloroethyl)-4-methyloxolane is sourced from PubChem (CID 10821315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).