(1S,4R)-1-[[(1R,3R)-3-hydroxy-1,3-diphenylpropyl]sulfanylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one

C25H30O2S — CID 15806527

IUPAC(1S,4R)-1-[[(1R,3R)-3-hydroxy-1,3-diphenylpropyl]sulfanylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
SMILESCC1(C)[C@@H]2CC[C@@]1(CS[C@H](C[C@@H](O)c1ccccc1)c1ccccc1)C(=O)C2
InChIInChI=1S/C25H30O2S/c1-24(2)20-13-14-25(24,23(27)15-20)17-28-22(19-11-7-4-8-12-19)16-21(26)18-9-5-3-6-10-18/h3-12,20-22,26H,13-17H2,1-2H3/t20-,21-,22-,25-/m1/s1
InChIKeyWTLCDKNJVCLHTQ-NMOFPLQQSA-N
MW394.58 g/mol
LogP5.98
Rot. Bonds7

About (1S,4R)-1-[[(1R,3R)-3-hydroxy-1,3-diphenylpropyl]sulfanylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one

(1S,4R)-1-[[(1R,3R)-3-hydroxy-1,3-diphenylpropyl]sulfanylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one (PubChem CID 15806527) has the molecular formula C25H30O2S and a molecular weight of 394.58 g/mol. Its IUPAC name is (1S,4R)-1-[[(1R,3R)-3-hydroxy-1,3-diphenylpropyl]sulfanylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name(1S,4R)-1-[[(1R,3R)-3-hydroxy-1,3-diphenylpropyl]sulfanylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
PubChem CID15806527
Molecular FormulaC25H30O2S
Molecular Weight394.58 g/mol
Exact Mass394.20
IUPAC Name(1S,4R)-1-[[(1R,3R)-3-hydroxy-1,3-diphenylpropyl]sulfanylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
SMILESCC1(C)[C@@H]2CC[C@@]1(CS[C@H](C[C@@H](O)c1ccccc1)c1ccccc1)C(=O)C2
InChIInChI=1S/C25H30O2S/c1-24(2)20-13-14-25(24,23(27)15-20)17-28-22(19-11-7-4-8-12-19)16-21(26)18-9-5-3-6-10-18/h3-12,20-22,26H,13-17H2,1-2H3/t20-,21-,22-,25-/m1/s1
InChIKeyWTLCDKNJVCLHTQ-NMOFPLQQSA-N
XLogP5.98
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.58
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S,4R)-1-[[(1R,3R)-3-hydroxy-1,3-diphenylpropyl]sulfanylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one with MolForge

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Related Compounds

(1S,4R)-1-[[(2S,4R)-4-hydroxy-4-phenylbutan-2-yl]sulfanylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 101019294
(2R)-4-[(7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)methylsulfanyl]-4-phenylbutan-2-ol
CID 139704143
1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-(2-hydroxy-1-phenylpropyl)methanesulfonamide
CID 59854274
1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-(1-hydroxy-1-phenylpropan-2-yl)-N-methylmethanesulfonamide
CID 118984395
7,7-dimethyl-1-(sulfenatomethyl)bicyclo[2.2.1]heptan-2-one
CID 58100465
[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid;(1R,2S)-2-(methylamino)-1-phenylpropan-1-ol
CID 3034008
(1S,4R)-7,7-dimethyl-1-(phenylselanylmethyl)bicyclo[2.2.1]heptan-2-one
CID 11404028
7,7-dimethyl-1-(phenoxymethyl)bicyclo[2.2.1]heptan-2-one
CID 174371835
[dihydroxy(phenyl)-λ4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
CID 175132930
(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl 3-amino-3-phenylpropanoate
CID 174730955
(2S)-1-benzhydryl-2-methylazetidine;[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid
CID 146423125
benzoic acid;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid
CID 161349813

Frequently Asked Questions

What is the IUPAC name of (1S,4R)-1-[[(1R,3R)-3-hydroxy-1,3-diphenylpropyl]sulfanylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
The IUPAC name of (1S,4R)-1-[[(1R,3R)-3-hydroxy-1,3-diphenylpropyl]sulfanylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one (CID 15806527) is (1S,4R)-1-[[(1R,3R)-3-hydroxy-1,3-diphenylpropyl]sulfanylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for (1S,4R)-1-[[(1R,3R)-3-hydroxy-1,3-diphenylpropyl]sulfanylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
The canonical SMILES for (1S,4R)-1-[[(1R,3R)-3-hydroxy-1,3-diphenylpropyl]sulfanylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one is CC1(C)[C@@H]2CC[C@@]1(CS[C@H](C[C@@H](O)c1ccccc1)c1ccccc1)C(=O)C2.
What is the InChIKey of (1S,4R)-1-[[(1R,3R)-3-hydroxy-1,3-diphenylpropyl]sulfanylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
The InChIKey is WTLCDKNJVCLHTQ-NMOFPLQQSA-N. The full InChI is InChI=1S/C25H30O2S/c1-24(2)20-13-14-25(24,23(27)15-20)17-28-22(19-11-7-4-8-12-19)16-21(26)18-9-5-3-6-10-18/h3-12,20-22,26H,13-17H2,1-2H3/t20-,21-,22-,25-/m1/s1.
What are the key properties of (1S,4R)-1-[[(1R,3R)-3-hydroxy-1,3-diphenylpropyl]sulfanylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
(1S,4R)-1-[[(1R,3R)-3-hydroxy-1,3-diphenylpropyl]sulfanylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one has a molecular weight of 394.58 g/mol, XLogP of 5.98, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-1-[[(1R,3R)-3-hydroxy-1,3-diphenylpropyl]sulfanylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 15806527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).