(1R,2R,3R,4R,6R,7S,8R,9S,10R,12S)-4-(trichloromethyl)-5-oxahexacyclo[5.4.1.02,6.03,10.04,8.09,12]dodecane

C12H11Cl3O — CID 98043608

IUPAC(1R,2R,3R,4R,6R,7S,8R,9S,10R,12S)-4-(trichloromethyl)-5-oxahexacyclo[5.4.1.02,6.03,10.04,8.09,12]dodecane
SMILESClC(Cl)(Cl)[C@]12O[C@H]3[C@H]4[C@H]5[C@H]6C[C@H]([C@@H]5[C@H]41)[C@@H]2[C@@H]63
InChIInChI=1S/C12H11Cl3O/c13-12(14,15)11-8-3-1-2-4-5(3)9(11)7(4)10(16-11)6(2)8/h2-10H,1H2/t2-,3-,4+,5+,6-,7+,8-,9-,10-,11-/m1/s1
InChIKeyXGTQIGLEBIUXBF-UFXKRVAZSA-N
MW277.58 g/mol
LogP2.88
Rot. Bonds

About (1R,2R,3R,4R,6R,7S,8R,9S,10R,12S)-4-(trichloromethyl)-5-oxahexacyclo[5.4.1.02,6.03,10.04,8.09,12]dodecane

(1R,2R,3R,4R,6R,7S,8R,9S,10R,12S)-4-(trichloromethyl)-5-oxahexacyclo[5.4.1.02,6.03,10.04,8.09,12]dodecane (PubChem CID 98043608) has the molecular formula C12H11Cl3O and a molecular weight of 277.58 g/mol. Its IUPAC name is (1R,2R,3R,4R,6R,7S,8R,9S,10R,12S)-4-(trichloromethyl)-5-oxahexacyclo[5.4.1.02,6.03,10.04,8.09,12]dodecane.

Molecular Properties

Compound Name(1R,2R,3R,4R,6R,7S,8R,9S,10R,12S)-4-(trichloromethyl)-5-oxahexacyclo[5.4.1.02,6.03,10.04,8.09,12]dodecane
PubChem CID98043608
Molecular FormulaC12H11Cl3O
Molecular Weight277.58 g/mol
Exact Mass275.99
IUPAC Name(1R,2R,3R,4R,6R,7S,8R,9S,10R,12S)-4-(trichloromethyl)-5-oxahexacyclo[5.4.1.02,6.03,10.04,8.09,12]dodecane
SMILESClC(Cl)(Cl)[C@]12O[C@H]3[C@H]4[C@H]5[C@H]6C[C@H]([C@@H]5[C@H]41)[C@@H]2[C@@H]63
InChIInChI=1S/C12H11Cl3O/c13-12(14,15)11-8-3-1-2-4-5(3)9(11)7(4)10(16-11)6(2)8/h2-10H,1H2/t2-,3-,4+,5+,6-,7+,8-,9-,10-,11-/m1/s1
InChIKeyXGTQIGLEBIUXBF-UFXKRVAZSA-N
XLogP2.88
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.58
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1R,2R,3R,4R,6R,7S,8R,9S,10R,12S)-4-(trichloromethyl)-5-oxahexacyclo[5.4.1.02,6.03,10.04,8.09,12]dodecane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,4R,6R,7S,8R,9S,10R,12S)-4-(trichloromethyl)-5-oxahexacyclo[5.4.1.02,6.03,10.04,8.09,12]dodecane?
The IUPAC name of (1R,2R,3R,4R,6R,7S,8R,9S,10R,12S)-4-(trichloromethyl)-5-oxahexacyclo[5.4.1.02,6.03,10.04,8.09,12]dodecane (CID 98043608) is (1R,2R,3R,4R,6R,7S,8R,9S,10R,12S)-4-(trichloromethyl)-5-oxahexacyclo[5.4.1.02,6.03,10.04,8.09,12]dodecane.
What is the SMILES notation for (1R,2R,3R,4R,6R,7S,8R,9S,10R,12S)-4-(trichloromethyl)-5-oxahexacyclo[5.4.1.02,6.03,10.04,8.09,12]dodecane?
The canonical SMILES for (1R,2R,3R,4R,6R,7S,8R,9S,10R,12S)-4-(trichloromethyl)-5-oxahexacyclo[5.4.1.02,6.03,10.04,8.09,12]dodecane is ClC(Cl)(Cl)[C@]12O[C@H]3[C@H]4[C@H]5[C@H]6C[C@H]([C@@H]5[C@H]41)[C@@H]2[C@@H]63.
What is the InChIKey of (1R,2R,3R,4R,6R,7S,8R,9S,10R,12S)-4-(trichloromethyl)-5-oxahexacyclo[5.4.1.02,6.03,10.04,8.09,12]dodecane?
The InChIKey is XGTQIGLEBIUXBF-UFXKRVAZSA-N. The full InChI is InChI=1S/C12H11Cl3O/c13-12(14,15)11-8-3-1-2-4-5(3)9(11)7(4)10(16-11)6(2)8/h2-10H,1H2/t2-,3-,4+,5+,6-,7+,8-,9-,10-,11-/m1/s1.
What are the key properties of (1R,2R,3R,4R,6R,7S,8R,9S,10R,12S)-4-(trichloromethyl)-5-oxahexacyclo[5.4.1.02,6.03,10.04,8.09,12]dodecane?
(1R,2R,3R,4R,6R,7S,8R,9S,10R,12S)-4-(trichloromethyl)-5-oxahexacyclo[5.4.1.02,6.03,10.04,8.09,12]dodecane has a molecular weight of 277.58 g/mol, XLogP of 2.88, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,4R,6R,7S,8R,9S,10R,12S)-4-(trichloromethyl)-5-oxahexacyclo[5.4.1.02,6.03,10.04,8.09,12]dodecane is sourced from PubChem (CID 98043608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).