(1S,5S,6R,7S)-1-hydroxy-7-(hydroxymethyl)-6-phenylbicyclo[3.2.1]octan-8-one

C15H18O3 — CID 101465219

IUPAC(1S,5S,6R,7S)-1-hydroxy-7-(hydroxymethyl)-6-phenylbicyclo[3.2.1]octan-8-one
SMILESO=C1[C@H]2CCC[C@]1(O)[C@H](CO)[C@H]2c1ccccc1
InChIInChI=1S/C15H18O3/c16-9-12-13(10-5-2-1-3-6-10)11-7-4-8-15(12,18)14(11)17/h1-3,5-6,11-13,16,18H,4,7-9H2/t11-,12+,13-,15-/m0/s1
InChIKeyTUIIVQOPIMAGKY-XFMPKHEZSA-N
MW246.31 g/mol
LogP1.49
Rot. Bonds2

About (1S,5S,6R,7S)-1-hydroxy-7-(hydroxymethyl)-6-phenylbicyclo[3.2.1]octan-8-one

(1S,5S,6R,7S)-1-hydroxy-7-(hydroxymethyl)-6-phenylbicyclo[3.2.1]octan-8-one (PubChem CID 101465219) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is (1S,5S,6R,7S)-1-hydroxy-7-(hydroxymethyl)-6-phenylbicyclo[3.2.1]octan-8-one.

Molecular Properties

Compound Name(1S,5S,6R,7S)-1-hydroxy-7-(hydroxymethyl)-6-phenylbicyclo[3.2.1]octan-8-one
PubChem CID101465219
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Name(1S,5S,6R,7S)-1-hydroxy-7-(hydroxymethyl)-6-phenylbicyclo[3.2.1]octan-8-one
SMILESO=C1[C@H]2CCC[C@]1(O)[C@H](CO)[C@H]2c1ccccc1
InChIInChI=1S/C15H18O3/c16-9-12-13(10-5-2-1-3-6-10)11-7-4-8-15(12,18)14(11)17/h1-3,5-6,11-13,16,18H,4,7-9H2/t11-,12+,13-,15-/m0/s1
InChIKeyTUIIVQOPIMAGKY-XFMPKHEZSA-N
XLogP1.49
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1S,5S,6R,7S)-1-hydroxy-7-(hydroxymethyl)-6-phenylbicyclo[3.2.1]octan-8-one with MolForge

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Related Compounds

1-[(1S,2S,3R)-3-(4-fluorophenyl)-7-hydroxy-2-bicyclo[3.2.1]octanyl]propan-1-one
CID 68926413
1-[3-(4-Fluorophenyl)-7-hydroxy-2-bicyclo[3.2.1]octanyl]propan-1-one
CID 68926415
1-[(1S,2S,3S)-3-(4-fluorophenyl)-7-hydroxy-2-bicyclo[3.2.1]octanyl]propan-1-one
CID 68928816
1-[(1R,2S,3R)-3-(4-fluorophenyl)-7-hydroxy-2-bicyclo[3.2.1]octanyl]propan-1-one
CID 68930219
1-[(1R,2S,3S)-3-(4-fluorophenyl)-7-hydroxy-2-bicyclo[3.2.1]octanyl]propan-1-one
CID 68932309
1-[(2S,3R)-3-(4-fluorophenyl)-7-hydroxy-2-bicyclo[3.2.1]octanyl]propan-1-one
CID 69546405
(1R,2S,5S,7S)-2-hydroxy-7-phenylbicyclo[3.2.0]heptan-6-one
CID 14284850
2-Hydroxy-2,5,5-trimethyl-3,4-diphenylcyclopentanone
CID 102142693
Phenylhydroxynorbornanone
CID 129674717
(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,2S,5R,6R)-6-methoxy-2,6-dimethyl-1-phenylbicyclo[3.2.1]octan-3-one
CID 21727754

Frequently Asked Questions

What is the IUPAC name of (1S,5S,6R,7S)-1-hydroxy-7-(hydroxymethyl)-6-phenylbicyclo[3.2.1]octan-8-one?
The IUPAC name of (1S,5S,6R,7S)-1-hydroxy-7-(hydroxymethyl)-6-phenylbicyclo[3.2.1]octan-8-one (CID 101465219) is (1S,5S,6R,7S)-1-hydroxy-7-(hydroxymethyl)-6-phenylbicyclo[3.2.1]octan-8-one.
What is the SMILES notation for (1S,5S,6R,7S)-1-hydroxy-7-(hydroxymethyl)-6-phenylbicyclo[3.2.1]octan-8-one?
The canonical SMILES for (1S,5S,6R,7S)-1-hydroxy-7-(hydroxymethyl)-6-phenylbicyclo[3.2.1]octan-8-one is O=C1[C@H]2CCC[C@]1(O)[C@H](CO)[C@H]2c1ccccc1.
What is the InChIKey of (1S,5S,6R,7S)-1-hydroxy-7-(hydroxymethyl)-6-phenylbicyclo[3.2.1]octan-8-one?
The InChIKey is TUIIVQOPIMAGKY-XFMPKHEZSA-N. The full InChI is InChI=1S/C15H18O3/c16-9-12-13(10-5-2-1-3-6-10)11-7-4-8-15(12,18)14(11)17/h1-3,5-6,11-13,16,18H,4,7-9H2/t11-,12+,13-,15-/m0/s1.
What are the key properties of (1S,5S,6R,7S)-1-hydroxy-7-(hydroxymethyl)-6-phenylbicyclo[3.2.1]octan-8-one?
(1S,5S,6R,7S)-1-hydroxy-7-(hydroxymethyl)-6-phenylbicyclo[3.2.1]octan-8-one has a molecular weight of 246.31 g/mol, XLogP of 1.49, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,6R,7S)-1-hydroxy-7-(hydroxymethyl)-6-phenylbicyclo[3.2.1]octan-8-one is sourced from PubChem (CID 101465219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).