(6R,7S)-1-hydroxy-8-oxo-7-phenylbicyclo[3.2.1]octane-6-carbaldehyde

C15H16O3 — CID 134859797

IUPAC(6R,7S)-1-hydroxy-8-oxo-7-phenylbicyclo[3.2.1]octane-6-carbaldehyde
SMILESO=C[C@H]1C2CCCC(O)(C2=O)[C@@H]1c1ccccc1
InChIInChI=1S/C15H16O3/c16-9-12-11-7-4-8-15(18,14(11)17)13(12)10-5-2-1-3-6-10/h1-3,5-6,9,11-13,18H,4,7-8H2/t11?,12-,13+,15?/m0/s1
InChIKeyXXZZBKZEWCAJKG-SBEAFCBVSA-N
MW244.29 g/mol
LogP1.70
Rot. Bonds2

About (6R,7S)-1-hydroxy-8-oxo-7-phenylbicyclo[3.2.1]octane-6-carbaldehyde

(6R,7S)-1-hydroxy-8-oxo-7-phenylbicyclo[3.2.1]octane-6-carbaldehyde (PubChem CID 134859797) has the molecular formula C15H16O3 and a molecular weight of 244.29 g/mol. Its IUPAC name is (6R,7S)-1-hydroxy-8-oxo-7-phenylbicyclo[3.2.1]octane-6-carbaldehyde.

Molecular Properties

Compound Name(6R,7S)-1-hydroxy-8-oxo-7-phenylbicyclo[3.2.1]octane-6-carbaldehyde
PubChem CID134859797
Molecular FormulaC15H16O3
Molecular Weight244.29 g/mol
Exact Mass244.11
IUPAC Name(6R,7S)-1-hydroxy-8-oxo-7-phenylbicyclo[3.2.1]octane-6-carbaldehyde
SMILESO=C[C@H]1C2CCCC(O)(C2=O)[C@@H]1c1ccccc1
InChIInChI=1S/C15H16O3/c16-9-12-11-7-4-8-15(18,14(11)17)13(12)10-5-2-1-3-6-10/h1-3,5-6,9,11-13,18H,4,7-8H2/t11?,12-,13+,15?/m0/s1
InChIKeyXXZZBKZEWCAJKG-SBEAFCBVSA-N
XLogP1.70
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S,4R)-3-acetyl-2-hydroxy-2-methyl-4-phenylcyclopentan-1-one
CID 101493377
(6R,7R)-5-hydroxy-8-oxo-7-phenylbicyclo[3.2.1]octane-6-carbaldehyde
CID 135030324
(2R,3R,4R)-3-acetyl-2-hydroxy-2-methyl-4-phenylcyclopentan-1-one
CID 154716350
(2R,3R,3aS,7aS)-2-hydroxy-3a,7,7-trimethyl-3-phenyl-3,4,6,7a-tetrahydro-2H-indene-1,5-dione
CID 10803134
6-Hydroxy-3-methyl-2-(2-oxopropyl)-6-phenylbicyclo[3.2.1]octane-1-carbaldehyde
CID 88974535
8-Hydroxy-7-phenyltricyclo[4.3.0.03,9]nonan-4-one
CID 135244749
(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
(1S,5S,6R,7R)-7-(3-bromophenyl)-5-hydroxy-8-oxobicyclo[3.2.1]octane-6-carbaldehyde
CID 101465214
(1S,5S,6R,7S)-1-hydroxy-7-(hydroxymethyl)-6-phenylbicyclo[3.2.1]octan-8-one
CID 101465219

Frequently Asked Questions

What is the IUPAC name of (6R,7S)-1-hydroxy-8-oxo-7-phenylbicyclo[3.2.1]octane-6-carbaldehyde?
The IUPAC name of (6R,7S)-1-hydroxy-8-oxo-7-phenylbicyclo[3.2.1]octane-6-carbaldehyde (CID 134859797) is (6R,7S)-1-hydroxy-8-oxo-7-phenylbicyclo[3.2.1]octane-6-carbaldehyde.
What is the SMILES notation for (6R,7S)-1-hydroxy-8-oxo-7-phenylbicyclo[3.2.1]octane-6-carbaldehyde?
The canonical SMILES for (6R,7S)-1-hydroxy-8-oxo-7-phenylbicyclo[3.2.1]octane-6-carbaldehyde is O=C[C@H]1C2CCCC(O)(C2=O)[C@@H]1c1ccccc1.
What is the InChIKey of (6R,7S)-1-hydroxy-8-oxo-7-phenylbicyclo[3.2.1]octane-6-carbaldehyde?
The InChIKey is XXZZBKZEWCAJKG-SBEAFCBVSA-N. The full InChI is InChI=1S/C15H16O3/c16-9-12-11-7-4-8-15(18,14(11)17)13(12)10-5-2-1-3-6-10/h1-3,5-6,9,11-13,18H,4,7-8H2/t11?,12-,13+,15?/m0/s1.
What are the key properties of (6R,7S)-1-hydroxy-8-oxo-7-phenylbicyclo[3.2.1]octane-6-carbaldehyde?
(6R,7S)-1-hydroxy-8-oxo-7-phenylbicyclo[3.2.1]octane-6-carbaldehyde has a molecular weight of 244.29 g/mol, XLogP of 1.70, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7S)-1-hydroxy-8-oxo-7-phenylbicyclo[3.2.1]octane-6-carbaldehyde is sourced from PubChem (CID 134859797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).