(4R)-11,11-dimethyl-4-(trichloromethyl)-5-oxa-3-thiatricyclo[6.2.1.01,6]undecane

C12H17Cl3OS — CID 134986465

IUPAC(4R)-11,11-dimethyl-4-(trichloromethyl)-5-oxa-3-thiatricyclo[6.2.1.01,6]undecane
SMILESCC1(C)C2CCC13CS[C@H](C(Cl)(Cl)Cl)OC3C2
InChIInChI=1S/C12H17Cl3OS/c1-10(2)7-3-4-11(10)6-17-9(12(13,14)15)16-8(11)5-7/h7-9H,3-6H2,1-2H3/t7?,8?,9-,11?/m1/s1
InChIKeyZLXOVFOYDBPEKG-CHNYNBFLSA-N
MW315.69 g/mol
LogP4.64
Rot. Bonds

About (4R)-11,11-dimethyl-4-(trichloromethyl)-5-oxa-3-thiatricyclo[6.2.1.01,6]undecane

(4R)-11,11-dimethyl-4-(trichloromethyl)-5-oxa-3-thiatricyclo[6.2.1.01,6]undecane (PubChem CID 134986465) has the molecular formula C12H17Cl3OS and a molecular weight of 315.69 g/mol. Its IUPAC name is (4R)-11,11-dimethyl-4-(trichloromethyl)-5-oxa-3-thiatricyclo[6.2.1.01,6]undecane.

Molecular Properties

Compound Name(4R)-11,11-dimethyl-4-(trichloromethyl)-5-oxa-3-thiatricyclo[6.2.1.01,6]undecane
PubChem CID134986465
Molecular FormulaC12H17Cl3OS
Molecular Weight315.69 g/mol
Exact Mass314.01
IUPAC Name(4R)-11,11-dimethyl-4-(trichloromethyl)-5-oxa-3-thiatricyclo[6.2.1.01,6]undecane
SMILESCC1(C)C2CCC13CS[C@H](C(Cl)(Cl)Cl)OC3C2
InChIInChI=1S/C12H17Cl3OS/c1-10(2)7-3-4-11(10)6-17-9(12(13,14)15)16-8(11)5-7/h7-9H,3-6H2,1-2H3/t7?,8?,9-,11?/m1/s1
InChIKeyZLXOVFOYDBPEKG-CHNYNBFLSA-N
XLogP4.64
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.69
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R)-11,11-dimethyl-4-(trichloromethyl)-5-oxa-3-thiatricyclo[6.2.1.01,6]undecane?
The IUPAC name of (4R)-11,11-dimethyl-4-(trichloromethyl)-5-oxa-3-thiatricyclo[6.2.1.01,6]undecane (CID 134986465) is (4R)-11,11-dimethyl-4-(trichloromethyl)-5-oxa-3-thiatricyclo[6.2.1.01,6]undecane.
What is the SMILES notation for (4R)-11,11-dimethyl-4-(trichloromethyl)-5-oxa-3-thiatricyclo[6.2.1.01,6]undecane?
The canonical SMILES for (4R)-11,11-dimethyl-4-(trichloromethyl)-5-oxa-3-thiatricyclo[6.2.1.01,6]undecane is CC1(C)C2CCC13CS[C@H](C(Cl)(Cl)Cl)OC3C2.
What is the InChIKey of (4R)-11,11-dimethyl-4-(trichloromethyl)-5-oxa-3-thiatricyclo[6.2.1.01,6]undecane?
The InChIKey is ZLXOVFOYDBPEKG-CHNYNBFLSA-N. The full InChI is InChI=1S/C12H17Cl3OS/c1-10(2)7-3-4-11(10)6-17-9(12(13,14)15)16-8(11)5-7/h7-9H,3-6H2,1-2H3/t7?,8?,9-,11?/m1/s1.
What are the key properties of (4R)-11,11-dimethyl-4-(trichloromethyl)-5-oxa-3-thiatricyclo[6.2.1.01,6]undecane?
(4R)-11,11-dimethyl-4-(trichloromethyl)-5-oxa-3-thiatricyclo[6.2.1.01,6]undecane has a molecular weight of 315.69 g/mol, XLogP of 4.64, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-11,11-dimethyl-4-(trichloromethyl)-5-oxa-3-thiatricyclo[6.2.1.01,6]undecane is sourced from PubChem (CID 134986465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).