[(1S,2R,3R,5R,6S,8S,9S,10R,11R)-7,7,11-tribromo-1-pentacyclo[6.3.0.02,6.03,10.05,9]undecanyl] acetate

C13H13Br3O2 — CID 99844933

IUPAC[(1S,2R,3R,5R,6S,8S,9S,10R,11R)-7,7,11-tribromo-1-pentacyclo[6.3.0.02,6.03,10.05,9]undecanyl] acetate
SMILESCC(=O)O[C@]12[C@@H]3[C@H]4C[C@@H]5[C@@H]([C@@H]4[C@H]1Br)[C@@H]2C(Br)(Br)[C@@H]53
InChIInChI=1S/C13H13Br3O2/c1-3(17)18-12-8-5-2-4-6(7(5)11(12)14)10(12)13(15,16)9(4)8/h4-11H,2H2,1H3/t4-,5+,6+,7-,8-,9+,10+,11-,12+/m1/s1
InChIKeyZEDFRXCPHNEQQN-XPMHZCIGSA-N
MW440.96 g/mol
LogP3.31
Rot. Bonds1

About [(1S,2R,3R,5R,6S,8S,9S,10R,11R)-7,7,11-tribromo-1-pentacyclo[6.3.0.02,6.03,10.05,9]undecanyl] acetate

[(1S,2R,3R,5R,6S,8S,9S,10R,11R)-7,7,11-tribromo-1-pentacyclo[6.3.0.02,6.03,10.05,9]undecanyl] acetate (PubChem CID 99844933) has the molecular formula C13H13Br3O2 and a molecular weight of 440.96 g/mol. Its IUPAC name is [(1S,2R,3R,5R,6S,8S,9S,10R,11R)-7,7,11-tribromo-1-pentacyclo[6.3.0.02,6.03,10.05,9]undecanyl] acetate.

Molecular Properties

Compound Name[(1S,2R,3R,5R,6S,8S,9S,10R,11R)-7,7,11-tribromo-1-pentacyclo[6.3.0.02,6.03,10.05,9]undecanyl] acetate
PubChem CID99844933
Molecular FormulaC13H13Br3O2
Molecular Weight440.96 g/mol
Exact Mass437.85
IUPAC Name[(1S,2R,3R,5R,6S,8S,9S,10R,11R)-7,7,11-tribromo-1-pentacyclo[6.3.0.02,6.03,10.05,9]undecanyl] acetate
SMILESCC(=O)O[C@]12[C@@H]3[C@H]4C[C@@H]5[C@@H]([C@@H]4[C@H]1Br)[C@@H]2C(Br)(Br)[C@@H]53
InChIInChI=1S/C13H13Br3O2/c1-3(17)18-12-8-5-2-4-6(7(5)11(12)14)10(12)13(15,16)9(4)8/h4-11H,2H2,1H3/t4-,5+,6+,7-,8-,9+,10+,11-,12+/m1/s1
InChIKeyZEDFRXCPHNEQQN-XPMHZCIGSA-N
XLogP3.31
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.96
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(1S,2R,3R,5R,6S,8S,9S,10R,11R)-7,7,11-tribromo-1-pentacyclo[6.3.0.02,6.03,10.05,9]undecanyl] acetate with MolForge

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Related Compounds

[(1S,2R,3R,5R,6S,8R,9R,10S,11R)-7,7,11-tribromo-1-pentacyclo[6.3.0.02,6.03,10.05,9]undecanyl] acetate
CID 2307306
[(1S,2S,3S,5S,6S,7S,8R,9S,10R,11S)-7,11-dibromo-1-pentacyclo[6.3.0.02,6.03,10.05,9]undecanyl] acetate
CID 98117310
(7,11-dibromo-1-pentacyclo[6.3.0.02,6.03,10.05,9]undecanyl) acetate
CID 3094612
[(1R,2S,3S,6R,8S,10R,11S)-11-bromo-7-oxo-1-pentacyclo[6.3.0.02,6.03,10.05,9]undecanyl] acetate
CID 146031613
(1R,2R,3S,5S,6R,8R,9S,10S,11R)-7,7,11-tribromopentacyclo[6.3.0.02,6.03,10.05,9]undecan-1-ol
CID 124764298
(1R,2S,3S,5S,6S,8R,9R,10R)-1,7,7-tribromopentacyclo[6.3.0.02,6.03,10.05,9]undecane
CID 124732167
(4-aminocuban-1-yl) acetate;hydrochloride
CID 174876114
(1R,2S,3R,5S,6S,7S,8R,9S,10S,11S)-11-bromo-7-methylpentacyclo[6.3.0.02,6.03,10.05,9]undecane-1,7-diol
CID 124925298
[(1R,2S,3R,5S,6S,7S,9R,10S)-8-acetyloxy-11-oxo-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanyl] acetate
CID 124919984
2-[(8R,9S)-9-bromo-8-[(2-methylpropan-2-yl)oxy]-8-tetracyclo[4.3.0.02,4.03,7]nonanyl]ethyl acetate
CID 134934223
(4-fluorocuban-1-yl) acetate
CID 10375021
(1R,2S,3S,5S,6S,8S,9R,10S)-4,4-dibromopentacyclo[6.3.0.02,6.03,10.05,9]undecane
CID 124764003

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3R,5R,6S,8S,9S,10R,11R)-7,7,11-tribromo-1-pentacyclo[6.3.0.02,6.03,10.05,9]undecanyl] acetate?
The IUPAC name of [(1S,2R,3R,5R,6S,8S,9S,10R,11R)-7,7,11-tribromo-1-pentacyclo[6.3.0.02,6.03,10.05,9]undecanyl] acetate (CID 99844933) is [(1S,2R,3R,5R,6S,8S,9S,10R,11R)-7,7,11-tribromo-1-pentacyclo[6.3.0.02,6.03,10.05,9]undecanyl] acetate.
What is the SMILES notation for [(1S,2R,3R,5R,6S,8S,9S,10R,11R)-7,7,11-tribromo-1-pentacyclo[6.3.0.02,6.03,10.05,9]undecanyl] acetate?
The canonical SMILES for [(1S,2R,3R,5R,6S,8S,9S,10R,11R)-7,7,11-tribromo-1-pentacyclo[6.3.0.02,6.03,10.05,9]undecanyl] acetate is CC(=O)O[C@]12[C@@H]3[C@H]4C[C@@H]5[C@@H]([C@@H]4[C@H]1Br)[C@@H]2C(Br)(Br)[C@@H]53.
What is the InChIKey of [(1S,2R,3R,5R,6S,8S,9S,10R,11R)-7,7,11-tribromo-1-pentacyclo[6.3.0.02,6.03,10.05,9]undecanyl] acetate?
The InChIKey is ZEDFRXCPHNEQQN-XPMHZCIGSA-N. The full InChI is InChI=1S/C13H13Br3O2/c1-3(17)18-12-8-5-2-4-6(7(5)11(12)14)10(12)13(15,16)9(4)8/h4-11H,2H2,1H3/t4-,5+,6+,7-,8-,9+,10+,11-,12+/m1/s1.
What are the key properties of [(1S,2R,3R,5R,6S,8S,9S,10R,11R)-7,7,11-tribromo-1-pentacyclo[6.3.0.02,6.03,10.05,9]undecanyl] acetate?
[(1S,2R,3R,5R,6S,8S,9S,10R,11R)-7,7,11-tribromo-1-pentacyclo[6.3.0.02,6.03,10.05,9]undecanyl] acetate has a molecular weight of 440.96 g/mol, XLogP of 3.31, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3R,5R,6S,8S,9S,10R,11R)-7,7,11-tribromo-1-pentacyclo[6.3.0.02,6.03,10.05,9]undecanyl] acetate is sourced from PubChem (CID 99844933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).