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

C22H25O2P — CID 98107561

IUPAC(1R,4R,7S)-7-(diphenylphosphorylmethyl)-1,7-dimethylbicyclo[2.2.1]heptan-2-one
SMILESC[C@]12CC[C@H](CC1=O)[C@]2(C)CP(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H25O2P/c1-21-14-13-17(15-20(21)23)22(21,2)16-25(24,18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,17H,13-16H2,1-2H3/t17-,21+,22+/m1/s1
InChIKeyWGNZYPKNUMNPEW-WTNAPCKOSA-N
MW352.41 g/mol
LogP4.40
Rot. Bonds4

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

(1R,4R,7S)-7-(diphenylphosphorylmethyl)-1,7-dimethylbicyclo[2.2.1]heptan-2-one (PubChem CID 98107561) has the molecular formula C22H25O2P and a molecular weight of 352.41 g/mol. Its IUPAC name is (1R,4R,7S)-7-(diphenylphosphorylmethyl)-1,7-dimethylbicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name(1R,4R,7S)-7-(diphenylphosphorylmethyl)-1,7-dimethylbicyclo[2.2.1]heptan-2-one
PubChem CID98107561
Molecular FormulaC22H25O2P
Molecular Weight352.41 g/mol
Exact Mass352.16
IUPAC Name(1R,4R,7S)-7-(diphenylphosphorylmethyl)-1,7-dimethylbicyclo[2.2.1]heptan-2-one
SMILESC[C@]12CC[C@H](CC1=O)[C@]2(C)CP(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H25O2P/c1-21-14-13-17(15-20(21)23)22(21,2)16-25(24,18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,17H,13-16H2,1-2H3/t17-,21+,22+/m1/s1
InChIKeyWGNZYPKNUMNPEW-WTNAPCKOSA-N
XLogP4.40
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,4R,7S)-7-(diphenylphosphorylmethyl)-1,7-dimethylbicyclo[2.2.1]heptan-2-one?
The IUPAC name of (1R,4R,7S)-7-(diphenylphosphorylmethyl)-1,7-dimethylbicyclo[2.2.1]heptan-2-one (CID 98107561) is (1R,4R,7S)-7-(diphenylphosphorylmethyl)-1,7-dimethylbicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for (1R,4R,7S)-7-(diphenylphosphorylmethyl)-1,7-dimethylbicyclo[2.2.1]heptan-2-one?
The canonical SMILES for (1R,4R,7S)-7-(diphenylphosphorylmethyl)-1,7-dimethylbicyclo[2.2.1]heptan-2-one is C[C@]12CC[C@H](CC1=O)[C@]2(C)CP(=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of (1R,4R,7S)-7-(diphenylphosphorylmethyl)-1,7-dimethylbicyclo[2.2.1]heptan-2-one?
The InChIKey is WGNZYPKNUMNPEW-WTNAPCKOSA-N. The full InChI is InChI=1S/C22H25O2P/c1-21-14-13-17(15-20(21)23)22(21,2)16-25(24,18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,17H,13-16H2,1-2H3/t17-,21+,22+/m1/s1.
What are the key properties of (1R,4R,7S)-7-(diphenylphosphorylmethyl)-1,7-dimethylbicyclo[2.2.1]heptan-2-one?
(1R,4R,7S)-7-(diphenylphosphorylmethyl)-1,7-dimethylbicyclo[2.2.1]heptan-2-one has a molecular weight of 352.41 g/mol, XLogP of 4.40, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,7S)-7-(diphenylphosphorylmethyl)-1,7-dimethylbicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 98107561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).