(1S,5S,6R,7R)-7-(3-bromophenyl)-5-hydroxy-8-oxobicyclo[3.2.1]octane-6-carbaldehyde

C15H15BrO3 — CID 101465214

IUPAC(1S,5S,6R,7R)-7-(3-bromophenyl)-5-hydroxy-8-oxobicyclo[3.2.1]octane-6-carbaldehyde
SMILESO=C[C@@H]1[C@@H](c2cccc(Br)c2)[C@@H]2CCC[C@@]1(O)C2=O
InChIInChI=1S/C15H15BrO3/c16-10-4-1-3-9(7-10)13-11-5-2-6-15(19,14(11)18)12(13)8-17/h1,3-4,7-8,11-13,19H,2,5-6H2/t11-,12+,13-,15-/m0/s1
InChIKeyNNSNSHOFNRBSIO-XFMPKHEZSA-N
MW323.19 g/mol
LogP2.46
Rot. Bonds2

About (1S,5S,6R,7R)-7-(3-bromophenyl)-5-hydroxy-8-oxobicyclo[3.2.1]octane-6-carbaldehyde

(1S,5S,6R,7R)-7-(3-bromophenyl)-5-hydroxy-8-oxobicyclo[3.2.1]octane-6-carbaldehyde (PubChem CID 101465214) has the molecular formula C15H15BrO3 and a molecular weight of 323.19 g/mol. Its IUPAC name is (1S,5S,6R,7R)-7-(3-bromophenyl)-5-hydroxy-8-oxobicyclo[3.2.1]octane-6-carbaldehyde.

Molecular Properties

Compound Name(1S,5S,6R,7R)-7-(3-bromophenyl)-5-hydroxy-8-oxobicyclo[3.2.1]octane-6-carbaldehyde
PubChem CID101465214
Molecular FormulaC15H15BrO3
Molecular Weight323.19 g/mol
Exact Mass322.02
IUPAC Name(1S,5S,6R,7R)-7-(3-bromophenyl)-5-hydroxy-8-oxobicyclo[3.2.1]octane-6-carbaldehyde
SMILESO=C[C@@H]1[C@@H](c2cccc(Br)c2)[C@@H]2CCC[C@@]1(O)C2=O
InChIInChI=1S/C15H15BrO3/c16-10-4-1-3-9(7-10)13-11-5-2-6-15(19,14(11)18)12(13)8-17/h1,3-4,7-8,11-13,19H,2,5-6H2/t11-,12+,13-,15-/m0/s1
InChIKeyNNSNSHOFNRBSIO-XFMPKHEZSA-N
XLogP2.46
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.19
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,5S,6R,7R)-7-(3-bromophenyl)-5-hydroxy-8-oxobicyclo[3.2.1]octane-6-carbaldehyde with MolForge

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Related Compounds

(6R,7S)-1-hydroxy-8-oxo-7-phenylbicyclo[3.2.1]octane-6-carbaldehyde
CID 134859797
(6R,7R)-5-hydroxy-8-oxo-7-phenylbicyclo[3.2.1]octane-6-carbaldehyde
CID 135030324
(1S,5S,6R,7R)-5-hydroxy-8-oxo-7-phenylbicyclo[3.2.1]octane-6-carbaldehyde
CID 44127338
(1S,5S,6R,7R)-7-(4-bromophenyl)-5-hydroxy-8-oxobicyclo[3.2.1]octane-6-carbaldehyde
CID 101465212
(2R,3S,4R)-3-acetyl-4-(4-bromophenyl)-2-hydroxy-2-methylcyclopentan-1-one
CID 101493378

Frequently Asked Questions

What is the IUPAC name of (1S,5S,6R,7R)-7-(3-bromophenyl)-5-hydroxy-8-oxobicyclo[3.2.1]octane-6-carbaldehyde?
The IUPAC name of (1S,5S,6R,7R)-7-(3-bromophenyl)-5-hydroxy-8-oxobicyclo[3.2.1]octane-6-carbaldehyde (CID 101465214) is (1S,5S,6R,7R)-7-(3-bromophenyl)-5-hydroxy-8-oxobicyclo[3.2.1]octane-6-carbaldehyde.
What is the SMILES notation for (1S,5S,6R,7R)-7-(3-bromophenyl)-5-hydroxy-8-oxobicyclo[3.2.1]octane-6-carbaldehyde?
The canonical SMILES for (1S,5S,6R,7R)-7-(3-bromophenyl)-5-hydroxy-8-oxobicyclo[3.2.1]octane-6-carbaldehyde is O=C[C@@H]1[C@@H](c2cccc(Br)c2)[C@@H]2CCC[C@@]1(O)C2=O.
What is the InChIKey of (1S,5S,6R,7R)-7-(3-bromophenyl)-5-hydroxy-8-oxobicyclo[3.2.1]octane-6-carbaldehyde?
The InChIKey is NNSNSHOFNRBSIO-XFMPKHEZSA-N. The full InChI is InChI=1S/C15H15BrO3/c16-10-4-1-3-9(7-10)13-11-5-2-6-15(19,14(11)18)12(13)8-17/h1,3-4,7-8,11-13,19H,2,5-6H2/t11-,12+,13-,15-/m0/s1.
What are the key properties of (1S,5S,6R,7R)-7-(3-bromophenyl)-5-hydroxy-8-oxobicyclo[3.2.1]octane-6-carbaldehyde?
(1S,5S,6R,7R)-7-(3-bromophenyl)-5-hydroxy-8-oxobicyclo[3.2.1]octane-6-carbaldehyde has a molecular weight of 323.19 g/mol, XLogP of 2.46, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,6R,7R)-7-(3-bromophenyl)-5-hydroxy-8-oxobicyclo[3.2.1]octane-6-carbaldehyde is sourced from PubChem (CID 101465214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).