(1S,2S,4R)-2-phenylbicyclo[2.2.1]heptan-7-one

C13H14O — CID 10607594

IUPAC(1S,2S,4R)-2-phenylbicyclo[2.2.1]heptan-7-one
SMILESO=C1[C@@H]2CC[C@H]1[C@@H](c1ccccc1)C2
InChIInChI=1S/C13H14O/c14-13-10-6-7-11(13)12(8-10)9-4-2-1-3-5-9/h1-5,10-12H,6-8H2/t10-,11+,12-/m1/s1
InChIKeyVRWLEIHDSFOZMN-GRYCIOLGSA-N
MW186.25 g/mol
LogP2.77
Rot. Bonds1

About (1S,2S,4R)-2-phenylbicyclo[2.2.1]heptan-7-one

(1S,2S,4R)-2-phenylbicyclo[2.2.1]heptan-7-one (PubChem CID 10607594) has the molecular formula C13H14O and a molecular weight of 186.25 g/mol. Its IUPAC name is (1S,2S,4R)-2-phenylbicyclo[2.2.1]heptan-7-one.

Molecular Properties

Compound Name(1S,2S,4R)-2-phenylbicyclo[2.2.1]heptan-7-one
PubChem CID10607594
Molecular FormulaC13H14O
Molecular Weight186.25 g/mol
Exact Mass186.10
IUPAC Name(1S,2S,4R)-2-phenylbicyclo[2.2.1]heptan-7-one
SMILESO=C1[C@@H]2CC[C@H]1[C@@H](c1ccccc1)C2
InChIInChI=1S/C13H14O/c14-13-10-6-7-11(13)12(8-10)9-4-2-1-3-5-9/h1-5,10-12H,6-8H2/t10-,11+,12-/m1/s1
InChIKeyVRWLEIHDSFOZMN-GRYCIOLGSA-N
XLogP2.77
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

[(1S,2S,5R)-2,5-diphenylcyclohexyl]benzene
CID 100933620
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CID 91570017
5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 18695843
2-(6-phosphanyl-3-pyridinyl)bicyclo[2.2.1]heptan-7-one
CID 70948193
(1S,2S,4R)-2-(2-nitrophenyl)bicyclo[2.2.1]heptan-7-one
CID 10513686
(9S,11S)-9,11-diphenyltetracyclo[6.3.1.13,6.02,7]tridec-2(7)-en-10-one
CID 117069734
benzene;cyclopropylbenzene
CID 144638417
1-[(1R,2S,5R)-2,5-diphenylcyclohexyl]ethanone
CID 13397264
trans-(4R,5R)-4,5-diphenylcycloheptan-1-one
CID 58293688
2-methylidene-5-phenylbicyclo[2.2.1]heptan-7-one
CID 86069598
(1R,2R,3R,6S)-3,6-diphenylcyclohexane-1,2-diol
CID 98598015
(1R,2R,3S,6S)-3,6-diphenylcyclohexane-1,2-diol
CID 124792855

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R)-2-phenylbicyclo[2.2.1]heptan-7-one?
The IUPAC name of (1S,2S,4R)-2-phenylbicyclo[2.2.1]heptan-7-one (CID 10607594) is (1S,2S,4R)-2-phenylbicyclo[2.2.1]heptan-7-one.
What is the SMILES notation for (1S,2S,4R)-2-phenylbicyclo[2.2.1]heptan-7-one?
The canonical SMILES for (1S,2S,4R)-2-phenylbicyclo[2.2.1]heptan-7-one is O=C1[C@@H]2CC[C@H]1[C@@H](c1ccccc1)C2.
What is the InChIKey of (1S,2S,4R)-2-phenylbicyclo[2.2.1]heptan-7-one?
The InChIKey is VRWLEIHDSFOZMN-GRYCIOLGSA-N. The full InChI is InChI=1S/C13H14O/c14-13-10-6-7-11(13)12(8-10)9-4-2-1-3-5-9/h1-5,10-12H,6-8H2/t10-,11+,12-/m1/s1.
What are the key properties of (1S,2S,4R)-2-phenylbicyclo[2.2.1]heptan-7-one?
(1S,2S,4R)-2-phenylbicyclo[2.2.1]heptan-7-one has a molecular weight of 186.25 g/mol, XLogP of 2.77, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R)-2-phenylbicyclo[2.2.1]heptan-7-one is sourced from PubChem (CID 10607594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).