(3R)-4,4-dibromo-3,7-dimethyltetracyclo[5.4.0.02,9.03,5]undecan-8-one

C13H16Br2O — CID 135077134

IUPAC(3R)-4,4-dibromo-3,7-dimethyltetracyclo[5.4.0.02,9.03,5]undecan-8-one
SMILESCC12CC3C(Br)(Br)[C@]3(C)C3C(CCC31)C2=O
InChIInChI=1S/C13H16Br2O/c1-11-5-8-12(2,13(8,14)15)9-6(10(11)16)3-4-7(9)11/h6-9H,3-5H2,1-2H3/t6?,7?,8?,9?,11?,12-/m0/s1
InChIKeyIHLPUDQGMCYRLK-YGULTAHOSA-N
MW348.08 g/mol
LogP3.74
Rot. Bonds

About (3R)-4,4-dibromo-3,7-dimethyltetracyclo[5.4.0.02,9.03,5]undecan-8-one

(3R)-4,4-dibromo-3,7-dimethyltetracyclo[5.4.0.02,9.03,5]undecan-8-one (PubChem CID 135077134) has the molecular formula C13H16Br2O and a molecular weight of 348.08 g/mol. Its IUPAC name is (3R)-4,4-dibromo-3,7-dimethyltetracyclo[5.4.0.02,9.03,5]undecan-8-one.

Molecular Properties

Compound Name(3R)-4,4-dibromo-3,7-dimethyltetracyclo[5.4.0.02,9.03,5]undecan-8-one
PubChem CID135077134
Molecular FormulaC13H16Br2O
Molecular Weight348.08 g/mol
Exact Mass345.96
IUPAC Name(3R)-4,4-dibromo-3,7-dimethyltetracyclo[5.4.0.02,9.03,5]undecan-8-one
SMILESCC12CC3C(Br)(Br)[C@]3(C)C3C(CCC31)C2=O
InChIInChI=1S/C13H16Br2O/c1-11-5-8-12(2,13(8,14)15)9-6(10(11)16)3-4-7(9)11/h6-9H,3-5H2,1-2H3/t6?,7?,8?,9?,11?,12-/m0/s1
InChIKeyIHLPUDQGMCYRLK-YGULTAHOSA-N
XLogP3.74
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.08
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (3R)-4,4-dibromo-3,7-dimethyltetracyclo[5.4.0.02,9.03,5]undecan-8-one with MolForge

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Related Compounds

1,5-dimethyltricyclo[3.3.1.02,7]nonan-8-one
CID 130037243
(1R,2R,6R,7R,9S)-6-hydroxy-3,3,7-trimethyltricyclo[5.4.0.02,9]undecan-8-one
CID 71524146
3,3-dichlorobicyclo[2.2.0]hexan-2-one
CID 12856941
(1S,3S,6R)-3,7,7-trimethylbicyclo[4.2.0]octan-2-one
CID 131057170
4-chloro-3,8-dimethyltricyclo[3.2.1.03,8]octan-2-one
CID 123794569
(1S,2S,5R,7S)-1,5-dimethyltricyclo[3.3.0.02,7]octan-6-one
CID 98043952
(1R,2S,7R,10R)-3,3,7-trimethyltricyclo[5.5.0.02,10]dodecan-8-one
CID 134922448
(1R,6S)-8,8-dimethylbicyclo[4.2.0]octan-7-one
CID 51357758
(1R,3S,4S)-1,7,7-trimethyl-3-[[(1S,2S,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]diselanyl]bicyclo[2.2.1]heptan-2-one
CID 10895811
(1S,1'R,2R,4R,4'S,7S,7'S,10R,11'S)-spiro[tricyclo[5.2.1.04,10]decane-2,9'-tricyclo[5.3.1.04,11]undecane]-8'-one
CID 95564885
(2R,10R,11'S)-spiro[tricyclo[5.2.1.04,10]decane-2,9'-tricyclo[5.3.1.04,11]undecane]-8'-one
CID 90482458
(1R,1'R,2R,4S,4'S,7S,7'R,10R,11'S)-spiro[tricyclo[5.2.1.04,10]decane-2,9'-tricyclo[5.3.1.04,11]undecane]-8'-one
CID 124785181

Frequently Asked Questions

What is the IUPAC name of (3R)-4,4-dibromo-3,7-dimethyltetracyclo[5.4.0.02,9.03,5]undecan-8-one?
The IUPAC name of (3R)-4,4-dibromo-3,7-dimethyltetracyclo[5.4.0.02,9.03,5]undecan-8-one (CID 135077134) is (3R)-4,4-dibromo-3,7-dimethyltetracyclo[5.4.0.02,9.03,5]undecan-8-one.
What is the SMILES notation for (3R)-4,4-dibromo-3,7-dimethyltetracyclo[5.4.0.02,9.03,5]undecan-8-one?
The canonical SMILES for (3R)-4,4-dibromo-3,7-dimethyltetracyclo[5.4.0.02,9.03,5]undecan-8-one is CC12CC3C(Br)(Br)[C@]3(C)C3C(CCC31)C2=O.
What is the InChIKey of (3R)-4,4-dibromo-3,7-dimethyltetracyclo[5.4.0.02,9.03,5]undecan-8-one?
The InChIKey is IHLPUDQGMCYRLK-YGULTAHOSA-N. The full InChI is InChI=1S/C13H16Br2O/c1-11-5-8-12(2,13(8,14)15)9-6(10(11)16)3-4-7(9)11/h6-9H,3-5H2,1-2H3/t6?,7?,8?,9?,11?,12-/m0/s1.
What are the key properties of (3R)-4,4-dibromo-3,7-dimethyltetracyclo[5.4.0.02,9.03,5]undecan-8-one?
(3R)-4,4-dibromo-3,7-dimethyltetracyclo[5.4.0.02,9.03,5]undecan-8-one has a molecular weight of 348.08 g/mol, XLogP of 3.74, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4,4-dibromo-3,7-dimethyltetracyclo[5.4.0.02,9.03,5]undecan-8-one is sourced from PubChem (CID 135077134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).