[(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

C13H14Br2O2 — CID 98117310

IUPAC[(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
SMILESCC(=O)O[C@@]12[C@@H]3[C@@H](Br)[C@H]4[C@H]5C[C@H]([C@H]([C@H]53)[C@@H]1Br)[C@@H]42
InChIInChI=1S/C13H14Br2O2/c1-3(16)17-13-9-5-2-4-6(7(5)12(13)15)10(13)11(14)8(4)9/h4-12H,2H2,1H3/t4-,5+,6-,7+,8-,9-,10-,11-,12-,13-/m0/s1
InChIKeyOWYYCXRWCMJAHL-XBRMUGENSA-N
MW362.06 g/mol
LogP2.59
Rot. Bonds1

About [(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

[(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 (PubChem CID 98117310) has the molecular formula C13H14Br2O2 and a molecular weight of 362.06 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID98117310
Molecular FormulaC13H14Br2O2
Molecular Weight362.06 g/mol
Exact Mass359.94
IUPAC Name[(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
SMILESCC(=O)O[C@@]12[C@@H]3[C@@H](Br)[C@H]4[C@H]5C[C@H]([C@H]([C@H]53)[C@@H]1Br)[C@@H]42
InChIInChI=1S/C13H14Br2O2/c1-3(16)17-13-9-5-2-4-6(7(5)12(13)15)10(13)11(14)8(4)9/h4-12H,2H2,1H3/t4-,5+,6-,7+,8-,9-,10-,11-,12-,13-/m0/s1
InChIKeyOWYYCXRWCMJAHL-XBRMUGENSA-N
XLogP2.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.06
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

(7,11-dibromo-1-pentacyclo[6.3.0.02,6.03,10.05,9]undecanyl) acetate
CID 3094612
[(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,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
[(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
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
[(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
methyl (1R,2R,3R,6R,7R,8R)-pentacyclo[4.3.0.02,4.03,8.05,7]nonane-4-carboxylate
CID 98554819
(4-fluorocuban-1-yl) acetate
CID 10375021
(4-aminocuban-1-yl) acetate;hydrochloride
CID 174876114
[(1S,3R,4R,5S,6S,8R,9R,10S)-5,9,10-triacetyloxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] acetate
CID 56653848
methyl (1S,2S,3R,4R,5R,6S,8R,9R,10S,11S,13R,14S)-heptacyclo[6.6.0.02,6.03,13.04,11.05,9.010,14]tetradecane-1-carboxylate
CID 22869683
[(1R,2R,3S,5R,6R,8R,9S,10R,11R,12R)-7-oxo-1-hexacyclo[6.5.0.02,6.03,11.05,10.09,12]tridecanyl] acetate
CID 10538254

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)O[C@@]12[C@@H]3[C@@H](Br)[C@H]4[C@H]5C[C@H]([C@H]([C@H]53)[C@@H]1Br)[C@@H]42.
What is the InChIKey of [(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?
The InChIKey is OWYYCXRWCMJAHL-XBRMUGENSA-N. The full InChI is InChI=1S/C13H14Br2O2/c1-3(16)17-13-9-5-2-4-6(7(5)12(13)15)10(13)11(14)8(4)9/h4-12H,2H2,1H3/t4-,5+,6-,7+,8-,9-,10-,11-,12-,13-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 362.06 g/mol, XLogP of 2.59, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 98117310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).