(1S,3R,5R,7R)-4,4,11,11-tetrabromo-3-methoxytetracyclo[5.3.1.01,7.03,5]undecane

C12H14Br4O — CID 11813008

IUPAC(1S,3R,5R,7R)-4,4,11,11-tetrabromo-3-methoxytetracyclo[5.3.1.01,7.03,5]undecane
SMILESCO[C@]12C[C@@]34CCC[C@]3(C[C@H]1C2(Br)Br)C4(Br)Br
InChIInChI=1S/C12H14Br4O/c1-17-10-6-9-4-2-3-8(9,12(9,15)16)5-7(10)11(10,13)14/h7H,2-6H2,1H3/t7-,8-,9+,10-/m1/s1
InChIKeySXOBADQICWIUOE-DOLQZWNJSA-N
MW493.86 g/mol
LogP4.94
Rot. Bonds1

About (1S,3R,5R,7R)-4,4,11,11-tetrabromo-3-methoxytetracyclo[5.3.1.01,7.03,5]undecane

(1S,3R,5R,7R)-4,4,11,11-tetrabromo-3-methoxytetracyclo[5.3.1.01,7.03,5]undecane (PubChem CID 11813008) has the molecular formula C12H14Br4O and a molecular weight of 493.86 g/mol. Its IUPAC name is (1S,3R,5R,7R)-4,4,11,11-tetrabromo-3-methoxytetracyclo[5.3.1.01,7.03,5]undecane.

Molecular Properties

Compound Name(1S,3R,5R,7R)-4,4,11,11-tetrabromo-3-methoxytetracyclo[5.3.1.01,7.03,5]undecane
PubChem CID11813008
Molecular FormulaC12H14Br4O
Molecular Weight493.86 g/mol
Exact Mass489.78
IUPAC Name(1S,3R,5R,7R)-4,4,11,11-tetrabromo-3-methoxytetracyclo[5.3.1.01,7.03,5]undecane
SMILESCO[C@]12C[C@@]34CCC[C@]3(C[C@H]1C2(Br)Br)C4(Br)Br
InChIInChI=1S/C12H14Br4O/c1-17-10-6-9-4-2-3-8(9,12(9,15)16)5-7(10)11(10,13)14/h7H,2-6H2,1H3/t7-,8-,9+,10-/m1/s1
InChIKeySXOBADQICWIUOE-DOLQZWNJSA-N
XLogP4.94
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.86
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1S,3R,5R,7R)-4,4,11,11-tetrabromo-3-methoxytetracyclo[5.3.1.01,7.03,5]undecane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4,4,11,11-tetrabromotetracyclo[5.3.1.01,7.03,5]undecane
CID 622134
(3R,5S)-4,4,11,11-tetrabromotetracyclo[5.3.1.01,7.03,5]undecane
CID 117071048
4,4,13,13-tetrabromotetracyclo[5.5.1.01,7.03,5]tridecane
CID 90487319
(1S,3S,5S,7R)-4,4,13,13-tetrabromotetracyclo[5.5.1.01,7.03,5]tridecane
CID 98633979
(1R,2R,6R,8S,9S,11R)-6,8,9,11-tetrabromopentacyclo[9.3.1.12,6.01,9.02,8]hexadecane
CID 10602322
(4R,8S,9R)-3,4,8,9,11,11-hexabromotricyclo[4.4.1.01,6]undecane
CID 134855229
(1S,6R)-10,10-dibromotricyclo[4.3.1.01,6]dec-3-ene
CID 101344345
1-methoxy-7,7-dimethylbicyclo[4.1.0]heptane
CID 13468570
(1,4,5,6-tetrabromo-7,7-dimethoxy-2-bicyclo[2.2.1]hept-5-enyl)methanol
CID 85306590
1-cyclopropyl-1-methoxycyclopentane
CID 59169338
methyl (1R)-hexaspiro[2.0.34.0.38.0.312.0.316.0.320.03]tricosane-1-carboxylate
CID 139120592
1-methoxy-3,5-dimethylcyclohexane-1-carbaldehyde
CID 126997189

Frequently Asked Questions

What is the IUPAC name of (1S,3R,5R,7R)-4,4,11,11-tetrabromo-3-methoxytetracyclo[5.3.1.01,7.03,5]undecane?
The IUPAC name of (1S,3R,5R,7R)-4,4,11,11-tetrabromo-3-methoxytetracyclo[5.3.1.01,7.03,5]undecane (CID 11813008) is (1S,3R,5R,7R)-4,4,11,11-tetrabromo-3-methoxytetracyclo[5.3.1.01,7.03,5]undecane.
What is the SMILES notation for (1S,3R,5R,7R)-4,4,11,11-tetrabromo-3-methoxytetracyclo[5.3.1.01,7.03,5]undecane?
The canonical SMILES for (1S,3R,5R,7R)-4,4,11,11-tetrabromo-3-methoxytetracyclo[5.3.1.01,7.03,5]undecane is CO[C@]12C[C@@]34CCC[C@]3(C[C@H]1C2(Br)Br)C4(Br)Br.
What is the InChIKey of (1S,3R,5R,7R)-4,4,11,11-tetrabromo-3-methoxytetracyclo[5.3.1.01,7.03,5]undecane?
The InChIKey is SXOBADQICWIUOE-DOLQZWNJSA-N. The full InChI is InChI=1S/C12H14Br4O/c1-17-10-6-9-4-2-3-8(9,12(9,15)16)5-7(10)11(10,13)14/h7H,2-6H2,1H3/t7-,8-,9+,10-/m1/s1.
What are the key properties of (1S,3R,5R,7R)-4,4,11,11-tetrabromo-3-methoxytetracyclo[5.3.1.01,7.03,5]undecane?
(1S,3R,5R,7R)-4,4,11,11-tetrabromo-3-methoxytetracyclo[5.3.1.01,7.03,5]undecane has a molecular weight of 493.86 g/mol, XLogP of 4.94, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,5R,7R)-4,4,11,11-tetrabromo-3-methoxytetracyclo[5.3.1.01,7.03,5]undecane is sourced from PubChem (CID 11813008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).