[(1R,2S,5R,9S)-9-hydroxy-2-bicyclo[3.3.1]nonanyl] 4-bromobenzoate

C16H19BrO3 — CID 10020062

IUPAC[(1R,2S,5R,9S)-9-hydroxy-2-bicyclo[3.3.1]nonanyl] 4-bromobenzoate
SMILESO=C(O[C@H]1CC[C@H]2CCC[C@@H]1[C@H]2O)c1ccc(Br)cc1
InChIInChI=1S/C16H19BrO3/c17-12-7-4-11(5-8-12)16(19)20-14-9-6-10-2-1-3-13(14)15(10)18/h4-5,7-8,10,13-15,18H,1-3,6,9H2/t10-,13+,14+,15+/m1/s1
InChIKeyJDCZRZNAFHMMET-KJEVXHAQSA-N
MW339.23 g/mol
LogP3.55
Rot. Bonds2

About [(1R,2S,5R,9S)-9-hydroxy-2-bicyclo[3.3.1]nonanyl] 4-bromobenzoate

[(1R,2S,5R,9S)-9-hydroxy-2-bicyclo[3.3.1]nonanyl] 4-bromobenzoate (PubChem CID 10020062) has the molecular formula C16H19BrO3 and a molecular weight of 339.23 g/mol. Its IUPAC name is [(1R,2S,5R,9S)-9-hydroxy-2-bicyclo[3.3.1]nonanyl] 4-bromobenzoate.

Molecular Properties

Compound Name[(1R,2S,5R,9S)-9-hydroxy-2-bicyclo[3.3.1]nonanyl] 4-bromobenzoate
PubChem CID10020062
Molecular FormulaC16H19BrO3
Molecular Weight339.23 g/mol
Exact Mass338.05
IUPAC Name[(1R,2S,5R,9S)-9-hydroxy-2-bicyclo[3.3.1]nonanyl] 4-bromobenzoate
SMILESO=C(O[C@H]1CC[C@H]2CCC[C@@H]1[C@H]2O)c1ccc(Br)cc1
InChIInChI=1S/C16H19BrO3/c17-12-7-4-11(5-8-12)16(19)20-14-9-6-10-2-1-3-13(14)15(10)18/h4-5,7-8,10,13-15,18H,1-3,6,9H2/t10-,13+,14+,15+/m1/s1
InChIKeyJDCZRZNAFHMMET-KJEVXHAQSA-N
XLogP3.55
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.23
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(1R,2S,5R,9S)-9-hydroxy-2-bicyclo[3.3.1]nonanyl] 4-bromobenzoate with MolForge

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Related Compounds

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[(1S,3S)-3-hydroxycyclopentyl] 4-bromobenzoate
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(1S,3R,4R,5R)-3-(4-bromobenzoyl)oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid
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[(1S,2S,3S,4R)-4-(4-bromobenzoyl)oxy-3-chloro-2-methylsulfanylcyclopentyl] 4-bromobenzoate
CID 10721347
[(2S,3S)-2-ethenyloxolan-3-yl] 4-bromobenzoate
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8-tricyclo[5.2.1.02,6]decanyl benzoate
CID 4024084
[(4aR,8R,8aS)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-8-yl] 4-chlorobenzoate
CID 90679033
4-bromo-N-cyclohexyl-N-cyclopentylbenzamide
CID 19754888
[(3aR,6S,7aR)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-6-yl] 4-bromobenzoate
CID 10759498
[(1R,2R,4R,5R)-5-(4-bromobenzoyl)oxy-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexyl] 4-bromobenzoate
CID 139115330
[(4S,4aS,8aR)-1-benzoyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-4-yl] benzoate
CID 5338357

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R,9S)-9-hydroxy-2-bicyclo[3.3.1]nonanyl] 4-bromobenzoate?
The IUPAC name of [(1R,2S,5R,9S)-9-hydroxy-2-bicyclo[3.3.1]nonanyl] 4-bromobenzoate (CID 10020062) is [(1R,2S,5R,9S)-9-hydroxy-2-bicyclo[3.3.1]nonanyl] 4-bromobenzoate.
What is the SMILES notation for [(1R,2S,5R,9S)-9-hydroxy-2-bicyclo[3.3.1]nonanyl] 4-bromobenzoate?
The canonical SMILES for [(1R,2S,5R,9S)-9-hydroxy-2-bicyclo[3.3.1]nonanyl] 4-bromobenzoate is O=C(O[C@H]1CC[C@H]2CCC[C@@H]1[C@H]2O)c1ccc(Br)cc1.
What is the InChIKey of [(1R,2S,5R,9S)-9-hydroxy-2-bicyclo[3.3.1]nonanyl] 4-bromobenzoate?
The InChIKey is JDCZRZNAFHMMET-KJEVXHAQSA-N. The full InChI is InChI=1S/C16H19BrO3/c17-12-7-4-11(5-8-12)16(19)20-14-9-6-10-2-1-3-13(14)15(10)18/h4-5,7-8,10,13-15,18H,1-3,6,9H2/t10-,13+,14+,15+/m1/s1.
What are the key properties of [(1R,2S,5R,9S)-9-hydroxy-2-bicyclo[3.3.1]nonanyl] 4-bromobenzoate?
[(1R,2S,5R,9S)-9-hydroxy-2-bicyclo[3.3.1]nonanyl] 4-bromobenzoate has a molecular weight of 339.23 g/mol, XLogP of 3.55, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5R,9S)-9-hydroxy-2-bicyclo[3.3.1]nonanyl] 4-bromobenzoate is sourced from PubChem (CID 10020062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).