(1S,3R,4S)-3-diphenylphosphanyl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one

C22H25OP — CID 102250401

IUPAC(1S,3R,4S)-3-diphenylphosphanyl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
SMILESCC1(C)[C@@H]2CC[C@]1(C)C(=O)[C@@H]2P(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H25OP/c1-21(2)18-14-15-22(21,3)20(23)19(18)24(16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-13,18-19H,14-15H2,1-3H3/t18-,19-,22-/m1/s1
InChIKeyTWMVZZSFPQEVRP-WOIUINJBSA-N
MW336.42 g/mol
LogP4.51
Rot. Bonds3

About (1S,3R,4S)-3-diphenylphosphanyl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one

(1S,3R,4S)-3-diphenylphosphanyl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one (PubChem CID 102250401) has the molecular formula C22H25OP and a molecular weight of 336.42 g/mol. Its IUPAC name is (1S,3R,4S)-3-diphenylphosphanyl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name(1S,3R,4S)-3-diphenylphosphanyl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
PubChem CID102250401
Molecular FormulaC22H25OP
Molecular Weight336.42 g/mol
Exact Mass336.16
IUPAC Name(1S,3R,4S)-3-diphenylphosphanyl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
SMILESCC1(C)[C@@H]2CC[C@]1(C)C(=O)[C@@H]2P(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H25OP/c1-21(2)18-14-15-22(21,3)20(23)19(18)24(16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-13,18-19H,14-15H2,1-3H3/t18-,19-,22-/m1/s1
InChIKeyTWMVZZSFPQEVRP-WOIUINJBSA-N
XLogP4.51
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.42
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(1S,3S,4R)-3-benzhydryl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 18389885
(1S,3R,4S)-3-benzhydryl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 7053658
(1R,3S,4S)-3-benzoyl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 98103353
(1R,3R,4S)-3-(benzylideneamino)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 10562980
(1R,3S)-3-hydroxy-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 131181862
(1R,3S,4S)-1,7,7-trimethyl-3-[(1R,2S,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptan-2-one
CID 98545590
(1S,3S,4S,5R)-4-hydroxy-3-[[(1S,3R,4S,5R)-4-hydroxy-1,8,8-trimethyl-2-oxo-3-bicyclo[3.2.1]octanyl]-phenylmethyl]-1,8,8-trimethylbicyclo[3.2.1]octan-2-one
CID 124767836
(1R,3S,4S)-3-chloro-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 76963025
dimethyl(phenyl)sulfanium;4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-sulfonate
CID 22508376
(1R,3S,4R)-3-bromo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 3006542
(1S)-3-bromo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 22831387
(1R,4R)-3-bromo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 59390081

Frequently Asked Questions

What is the IUPAC name of (1S,3R,4S)-3-diphenylphosphanyl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The IUPAC name of (1S,3R,4S)-3-diphenylphosphanyl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one (CID 102250401) is (1S,3R,4S)-3-diphenylphosphanyl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for (1S,3R,4S)-3-diphenylphosphanyl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The canonical SMILES for (1S,3R,4S)-3-diphenylphosphanyl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one is CC1(C)[C@@H]2CC[C@]1(C)C(=O)[C@@H]2P(c1ccccc1)c1ccccc1.
What is the InChIKey of (1S,3R,4S)-3-diphenylphosphanyl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The InChIKey is TWMVZZSFPQEVRP-WOIUINJBSA-N. The full InChI is InChI=1S/C22H25OP/c1-21(2)18-14-15-22(21,3)20(23)19(18)24(16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-13,18-19H,14-15H2,1-3H3/t18-,19-,22-/m1/s1.
What are the key properties of (1S,3R,4S)-3-diphenylphosphanyl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
(1S,3R,4S)-3-diphenylphosphanyl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one has a molecular weight of 336.42 g/mol, XLogP of 4.51, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4S)-3-diphenylphosphanyl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 102250401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).