(1S,2S,3R,5S,6R,7R,8S,9R,10R)-7-bromopentacyclo[6.3.0.02,6.03,10.05,9]undecan-4-one

C11H11BrO — CID 99845185

IUPAC(1S,2S,3R,5S,6R,7R,8S,9R,10R)-7-bromopentacyclo[6.3.0.02,6.03,10.05,9]undecan-4-one
SMILESO=C1[C@@H]2[C@@H]3C[C@@H]4[C@@H]5[C@@H](Br)[C@@H]([C@@H]1[C@@H]35)[C@@H]42
InChIInChI=1S/C11H11BrO/c12-10-6-2-1-3-4(6)9-8(10)5(2)7(3)11(9)13/h2-10H,1H2/t2-,3+,4-,5-,6-,7+,8+,9-,10+/m0/s1
InChIKeyAMHCEXBDUDDEPZ-YJLRAPOFSA-N
MW239.11 g/mol
LogP1.71
Rot. Bonds

About (1S,2S,3R,5S,6R,7R,8S,9R,10R)-7-bromopentacyclo[6.3.0.02,6.03,10.05,9]undecan-4-one

(1S,2S,3R,5S,6R,7R,8S,9R,10R)-7-bromopentacyclo[6.3.0.02,6.03,10.05,9]undecan-4-one (PubChem CID 99845185) has the molecular formula C11H11BrO and a molecular weight of 239.11 g/mol. Its IUPAC name is (1S,2S,3R,5S,6R,7R,8S,9R,10R)-7-bromopentacyclo[6.3.0.02,6.03,10.05,9]undecan-4-one.

Molecular Properties

Compound Name(1S,2S,3R,5S,6R,7R,8S,9R,10R)-7-bromopentacyclo[6.3.0.02,6.03,10.05,9]undecan-4-one
PubChem CID99845185
Molecular FormulaC11H11BrO
Molecular Weight239.11 g/mol
Exact Mass238.00
IUPAC Name(1S,2S,3R,5S,6R,7R,8S,9R,10R)-7-bromopentacyclo[6.3.0.02,6.03,10.05,9]undecan-4-one
SMILESO=C1[C@@H]2[C@@H]3C[C@@H]4[C@@H]5[C@@H](Br)[C@@H]([C@@H]1[C@@H]35)[C@@H]42
InChIInChI=1S/C11H11BrO/c12-10-6-2-1-3-4(6)9-8(10)5(2)7(3)11(9)13/h2-10H,1H2/t2-,3+,4-,5-,6-,7+,8+,9-,10+/m0/s1
InChIKeyAMHCEXBDUDDEPZ-YJLRAPOFSA-N
XLogP1.71
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.11
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1S,2S,3R,5S,6R,7R,8S,9R,10R)-7-bromopentacyclo[6.3.0.02,6.03,10.05,9]undecan-4-one with MolForge

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Related Compounds

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CID 129463355
(1S,2S,3R,5S,6S,7S,9R,10S)-pentacyclo[5.4.0.02,6.03,10.05,9]undecane-8,11-dione
CID 124710529
(NE)-N-[(1S,2S,3S,5S,6R,7R,8S,9R,10S)-7-bromo-4-pentacyclo[6.3.0.02,6.03,10.05,9]undecanylidene]hydroxylamine
CID 99846566
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CID 124710584
5-[(1S,2S,3S,5R,6S,7R,8S,9S,10R)-7-bromo-4-pentacyclo[6.3.0.02,6.03,10.05,9]undecanylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
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[(Z)-[(1R,2R,3S,5S,6R,7S,8R,9R,10R)-7-bromo-4-pentacyclo[6.3.0.02,6.03,10.05,9]undecanylidene]amino]urea
CID 98537453
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CID 50908923
(2R,3S,5S,6S)-3,5-dibromotricyclo[2.2.1.02,6]heptane
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5-[(1R,2S,3S,5S,6R,7S,9S,10S,11S)-11-bromo-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 98164677
5-[(1S,2S,3R,5S,6R,7S,9R,10S,11S)-11-bromo-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 124764129
(1R,4S,5R,7S,8S,13S,14R,16S)-heptacyclo[7.7.0.02,13.03,8.04,12.05,7.014,16]hexadecane-10,11-dione
CID 100896530

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,5S,6R,7R,8S,9R,10R)-7-bromopentacyclo[6.3.0.02,6.03,10.05,9]undecan-4-one?
The IUPAC name of (1S,2S,3R,5S,6R,7R,8S,9R,10R)-7-bromopentacyclo[6.3.0.02,6.03,10.05,9]undecan-4-one (CID 99845185) is (1S,2S,3R,5S,6R,7R,8S,9R,10R)-7-bromopentacyclo[6.3.0.02,6.03,10.05,9]undecan-4-one.
What is the SMILES notation for (1S,2S,3R,5S,6R,7R,8S,9R,10R)-7-bromopentacyclo[6.3.0.02,6.03,10.05,9]undecan-4-one?
The canonical SMILES for (1S,2S,3R,5S,6R,7R,8S,9R,10R)-7-bromopentacyclo[6.3.0.02,6.03,10.05,9]undecan-4-one is O=C1[C@@H]2[C@@H]3C[C@@H]4[C@@H]5[C@@H](Br)[C@@H]([C@@H]1[C@@H]35)[C@@H]42.
What is the InChIKey of (1S,2S,3R,5S,6R,7R,8S,9R,10R)-7-bromopentacyclo[6.3.0.02,6.03,10.05,9]undecan-4-one?
The InChIKey is AMHCEXBDUDDEPZ-YJLRAPOFSA-N. The full InChI is InChI=1S/C11H11BrO/c12-10-6-2-1-3-4(6)9-8(10)5(2)7(3)11(9)13/h2-10H,1H2/t2-,3+,4-,5-,6-,7+,8+,9-,10+/m0/s1.
What are the key properties of (1S,2S,3R,5S,6R,7R,8S,9R,10R)-7-bromopentacyclo[6.3.0.02,6.03,10.05,9]undecan-4-one?
(1S,2S,3R,5S,6R,7R,8S,9R,10R)-7-bromopentacyclo[6.3.0.02,6.03,10.05,9]undecan-4-one has a molecular weight of 239.11 g/mol, XLogP of 1.71, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,5S,6R,7R,8S,9R,10R)-7-bromopentacyclo[6.3.0.02,6.03,10.05,9]undecan-4-one is sourced from PubChem (CID 99845185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).