(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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Related Compounds

4,11,11-trimethyl-5-oxa-3-thiatricyclo[6.2.1.01,6]undecane
CID 85316647
(R)-[(1S,4R,6R,8R)-11,11-dimethyl-5-oxa-3-thiatricyclo[6.2.1.01,6]undecan-4-yl]-phenylmethanol
CID 100915102
(1R)-1-[6-[(1S,4R,6R,8R)-11,11-dimethyl-5-oxa-3-thiatricyclo[6.2.1.01,6]undecan-4-yl]-2-pyridinyl]propan-1-ol
CID 11256085
(1S,5R,7R)-3-chloro-3,10,10-trimethyl-4-oxa-3lambda4-thiatricyclo[5.2.1.01,5]decane
CID 15249258
3-chloro-3,10,10-trimethyl-4-oxa-3λ4-telluratricyclo[5.2.1.01,5]decane
CID 85313585
(1S,4R,6R,8R)-4-(2-dinaphthalen-1-ylphosphorylphenyl)-11,11-dimethyl-5-oxa-3-thiatricyclo[6.2.1.01,6]undecane
CID 10897120
10,10-dimethyl-4-oxa-3lambda6-thiatricyclo[5.2.1.01,5]decane 3,3-dioxide
CID 13183373
3-chloro-3-ethyl-10,10-dimethyl-4-oxa-3λ4-telluratricyclo[5.2.1.01,5]decane
CID 134896740
(3S,5R)-3-chloro-3-ethyl-10,10-dimethyl-4-oxa-3λ4-telluratricyclo[5.2.1.01,5]decane
CID 139266369
3-bromo-3,10,10-trimethyl-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decane
CID 139266190
(1S,4R,7S,9S,11R)-11-methyl-8-oxatetracyclo[5.3.2.04,9.04,11]dodecane
CID 162911062
(1S,5R,7R)-3-chloro-10,10-dimethyl-3-phenyl-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decane
CID 10427575

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).