(1S,3R,4S)-3-[(4-methoxyphenyl)methoxy]-7,7-dimethyl-1-[(Z)-2-phenylsulfanylethenyl]bicyclo[2.2.1]heptan-2-one

C25H28O3S — CID 10525533

IUPAC(1S,3R,4S)-3-[(4-methoxyphenyl)methoxy]-7,7-dimethyl-1-[(Z)-2-phenylsulfanylethenyl]bicyclo[2.2.1]heptan-2-one
SMILESCOc1ccc(CO[C@H]2C(=O)[C@]3(/C=C\Sc4ccccc4)CC[C@H]2C3(C)C)cc1
InChIInChI=1S/C25H28O3S/c1-24(2)21-13-14-25(24,15-16-29-20-7-5-4-6-8-20)23(26)22(21)28-17-18-9-11-19(27-3)12-10-18/h4-12,15-16,21-22H,13-14,17H2,1-3H3/b16-15-/t21-,22-,25-/m1/s1
InChIKeyYUEGLDHXFLCQPJ-WUANKGFHSA-N
MW408.56 g/mol
LogP5.89
Rot. Bonds7

About (1S,3R,4S)-3-[(4-methoxyphenyl)methoxy]-7,7-dimethyl-1-[(Z)-2-phenylsulfanylethenyl]bicyclo[2.2.1]heptan-2-one

(1S,3R,4S)-3-[(4-methoxyphenyl)methoxy]-7,7-dimethyl-1-[(Z)-2-phenylsulfanylethenyl]bicyclo[2.2.1]heptan-2-one (PubChem CID 10525533) has the molecular formula C25H28O3S and a molecular weight of 408.56 g/mol. Its IUPAC name is (1S,3R,4S)-3-[(4-methoxyphenyl)methoxy]-7,7-dimethyl-1-[(Z)-2-phenylsulfanylethenyl]bicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name(1S,3R,4S)-3-[(4-methoxyphenyl)methoxy]-7,7-dimethyl-1-[(Z)-2-phenylsulfanylethenyl]bicyclo[2.2.1]heptan-2-one
PubChem CID10525533
Molecular FormulaC25H28O3S
Molecular Weight408.56 g/mol
Exact Mass408.18
IUPAC Name(1S,3R,4S)-3-[(4-methoxyphenyl)methoxy]-7,7-dimethyl-1-[(Z)-2-phenylsulfanylethenyl]bicyclo[2.2.1]heptan-2-one
SMILESCOc1ccc(CO[C@H]2C(=O)[C@]3(/C=C\Sc4ccccc4)CC[C@H]2C3(C)C)cc1
InChIInChI=1S/C25H28O3S/c1-24(2)21-13-14-25(24,15-16-29-20-7-5-4-6-8-20)23(26)22(21)28-17-18-9-11-19(27-3)12-10-18/h4-12,15-16,21-22H,13-14,17H2,1-3H3/b16-15-/t21-,22-,25-/m1/s1
InChIKeyYUEGLDHXFLCQPJ-WUANKGFHSA-N
XLogP5.89
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.56
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1S,3R,4S)-3-[(4-methoxyphenyl)methoxy]-7,7-dimethyl-1-[(Z)-2-phenylsulfanylethenyl]bicyclo[2.2.1]heptan-2-one with MolForge

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Related Compounds

3-(methoxymethoxy)-1-[(E)-2-(4-methoxyphenoxy)ethenyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 117070391
1-[[(1S,2S,3S,4R,5S,6R)-2,5-bis[(4-methoxyphenyl)methoxy]-3,4,6-tris(phenylmethoxy)cyclohexyl]oxymethyl]-4-methoxybenzene
CID 11764294
(3R,4S)-4-(4-methoxyphenyl)-3-phenylmethoxyazetidin-2-one
CID 10379085
[(1'S,2S,3'S,4'R,8'S,9'S,11'R,12'S)-8'-[tert-butyl(dimethyl)silyl]oxy-1'-hydroxy-11'-[(4-methoxyphenyl)methoxy]-9',15',15'-trimethyl-2',10'-dioxospiro[oxirane-2,5'-tricyclo[10.2.1.04,9]pentadecane]-3'-yl] benzoate
CID 11007016
(2S,3R,4S,5R)-2-[(4-methoxyphenyl)methoxy]-5-methyl-3,4-bis(phenylmethoxy)cyclohexan-1-one
CID 58895868
(1S,2R,3S,4S,5R)-2,3-bis[(4-methoxyphenyl)methoxy]-4,5-bis(phenylmethoxy)cyclopentane-1-carbaldehyde
CID 10579163
(3R,4S,5S)-6,6-bis[(4-methoxyphenyl)methoxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-one
CID 59226813
(3R,4S,5S)-6-[bis[(4-methoxyphenyl)methoxy]methylidene]-3,4,5-tris(phenylmethoxy)oxan-2-one
CID 70907910
1-methoxy-4-[[(1S,2R,3R,4S,5S,6R)-2,3,6-tris(phenylmethoxy)-4,5-bis(prop-2-enoxy)cyclohexyl]oxymethyl]benzene
CID 11966709
1-methoxy-4-[[(1R,2R,3S,4S,5R,6S)-2,4,5-tris(phenylmethoxy)-3,6-bis(prop-2-enoxy)cyclohexyl]oxymethyl]benzene
CID 10604284
(1S,2S,3R,4R,5S,6S)-2-[(4-methoxyphenyl)methoxy]-3,4,5,6-tetrakis(phenylmethoxy)cyclohexan-1-ol
CID 11039611
(2S,3S,4S,5S,6R)-5-[(4-methoxyphenyl)methoxy]-3,4-bis(phenylmethoxy)-6-phenylsulfanyloxane-2-carboxylic acid
CID 132933787

Frequently Asked Questions

What is the IUPAC name of (1S,3R,4S)-3-[(4-methoxyphenyl)methoxy]-7,7-dimethyl-1-[(Z)-2-phenylsulfanylethenyl]bicyclo[2.2.1]heptan-2-one?
The IUPAC name of (1S,3R,4S)-3-[(4-methoxyphenyl)methoxy]-7,7-dimethyl-1-[(Z)-2-phenylsulfanylethenyl]bicyclo[2.2.1]heptan-2-one (CID 10525533) is (1S,3R,4S)-3-[(4-methoxyphenyl)methoxy]-7,7-dimethyl-1-[(Z)-2-phenylsulfanylethenyl]bicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for (1S,3R,4S)-3-[(4-methoxyphenyl)methoxy]-7,7-dimethyl-1-[(Z)-2-phenylsulfanylethenyl]bicyclo[2.2.1]heptan-2-one?
The canonical SMILES for (1S,3R,4S)-3-[(4-methoxyphenyl)methoxy]-7,7-dimethyl-1-[(Z)-2-phenylsulfanylethenyl]bicyclo[2.2.1]heptan-2-one is COc1ccc(CO[C@H]2C(=O)[C@]3(/C=C\Sc4ccccc4)CC[C@H]2C3(C)C)cc1.
What is the InChIKey of (1S,3R,4S)-3-[(4-methoxyphenyl)methoxy]-7,7-dimethyl-1-[(Z)-2-phenylsulfanylethenyl]bicyclo[2.2.1]heptan-2-one?
The InChIKey is YUEGLDHXFLCQPJ-WUANKGFHSA-N. The full InChI is InChI=1S/C25H28O3S/c1-24(2)21-13-14-25(24,15-16-29-20-7-5-4-6-8-20)23(26)22(21)28-17-18-9-11-19(27-3)12-10-18/h4-12,15-16,21-22H,13-14,17H2,1-3H3/b16-15-/t21-,22-,25-/m1/s1.
What are the key properties of (1S,3R,4S)-3-[(4-methoxyphenyl)methoxy]-7,7-dimethyl-1-[(Z)-2-phenylsulfanylethenyl]bicyclo[2.2.1]heptan-2-one?
(1S,3R,4S)-3-[(4-methoxyphenyl)methoxy]-7,7-dimethyl-1-[(Z)-2-phenylsulfanylethenyl]bicyclo[2.2.1]heptan-2-one has a molecular weight of 408.56 g/mol, XLogP of 5.89, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4S)-3-[(4-methoxyphenyl)methoxy]-7,7-dimethyl-1-[(Z)-2-phenylsulfanylethenyl]bicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 10525533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).