[(1R,2S,5S,7S)-10-oxo-2-tricyclo[5.3.0.01,5]decanyl] 4-bromobenzoate

C17H17BrO3 — CID 139118304

IUPAC[(1R,2S,5S,7S)-10-oxo-2-tricyclo[5.3.0.01,5]decanyl] 4-bromobenzoate
SMILESO=C(O[C@H]1CC[C@H]2C[C@@H]3CCC(=O)[C@@]321)c1ccc(Br)cc1
InChIInChI=1S/C17H17BrO3/c18-13-5-1-10(2-6-13)16(20)21-15-8-4-12-9-11-3-7-14(19)17(11,12)15/h1-2,5-6,11-12,15H,3-4,7-9H2/t11-,12-,15-,17+/m0/s1
InChIKeyHUYGNZNPSKBXTM-WXRXAMBDSA-N
MW349.22 g/mol
LogP3.75
Rot. Bonds2

About [(1R,2S,5S,7S)-10-oxo-2-tricyclo[5.3.0.01,5]decanyl] 4-bromobenzoate

[(1R,2S,5S,7S)-10-oxo-2-tricyclo[5.3.0.01,5]decanyl] 4-bromobenzoate (PubChem CID 139118304) has the molecular formula C17H17BrO3 and a molecular weight of 349.22 g/mol. Its IUPAC name is [(1R,2S,5S,7S)-10-oxo-2-tricyclo[5.3.0.01,5]decanyl] 4-bromobenzoate.

Molecular Properties

Compound Name[(1R,2S,5S,7S)-10-oxo-2-tricyclo[5.3.0.01,5]decanyl] 4-bromobenzoate
PubChem CID139118304
Molecular FormulaC17H17BrO3
Molecular Weight349.22 g/mol
Exact Mass348.04
IUPAC Name[(1R,2S,5S,7S)-10-oxo-2-tricyclo[5.3.0.01,5]decanyl] 4-bromobenzoate
SMILESO=C(O[C@H]1CC[C@H]2C[C@@H]3CCC(=O)[C@@]321)c1ccc(Br)cc1
InChIInChI=1S/C17H17BrO3/c18-13-5-1-10(2-6-13)16(20)21-15-8-4-12-9-11-3-7-14(19)17(11,12)15/h1-2,5-6,11-12,15H,3-4,7-9H2/t11-,12-,15-,17+/m0/s1
InChIKeyHUYGNZNPSKBXTM-WXRXAMBDSA-N
XLogP3.75
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.22
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5S,7S)-10-oxo-2-tricyclo[5.3.0.01,5]decanyl] 4-bromobenzoate?
The IUPAC name of [(1R,2S,5S,7S)-10-oxo-2-tricyclo[5.3.0.01,5]decanyl] 4-bromobenzoate (CID 139118304) is [(1R,2S,5S,7S)-10-oxo-2-tricyclo[5.3.0.01,5]decanyl] 4-bromobenzoate.
What is the SMILES notation for [(1R,2S,5S,7S)-10-oxo-2-tricyclo[5.3.0.01,5]decanyl] 4-bromobenzoate?
The canonical SMILES for [(1R,2S,5S,7S)-10-oxo-2-tricyclo[5.3.0.01,5]decanyl] 4-bromobenzoate is O=C(O[C@H]1CC[C@H]2C[C@@H]3CCC(=O)[C@@]321)c1ccc(Br)cc1.
What is the InChIKey of [(1R,2S,5S,7S)-10-oxo-2-tricyclo[5.3.0.01,5]decanyl] 4-bromobenzoate?
The InChIKey is HUYGNZNPSKBXTM-WXRXAMBDSA-N. The full InChI is InChI=1S/C17H17BrO3/c18-13-5-1-10(2-6-13)16(20)21-15-8-4-12-9-11-3-7-14(19)17(11,12)15/h1-2,5-6,11-12,15H,3-4,7-9H2/t11-,12-,15-,17+/m0/s1.
What are the key properties of [(1R,2S,5S,7S)-10-oxo-2-tricyclo[5.3.0.01,5]decanyl] 4-bromobenzoate?
[(1R,2S,5S,7S)-10-oxo-2-tricyclo[5.3.0.01,5]decanyl] 4-bromobenzoate has a molecular weight of 349.22 g/mol, XLogP of 3.75, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5S,7S)-10-oxo-2-tricyclo[5.3.0.01,5]decanyl] 4-bromobenzoate is sourced from PubChem (CID 139118304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).