1-[(3,5-dimethoxyphenyl)sulfonylmethyl]-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene

C23H36O4S — CID 144667521

IUPAC1-[(3,5-dimethoxyphenyl)sulfonylmethyl]-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene
SMILESCOc1cc(OC)cc(S(=O)(=O)CC2C(C)CCC3C(C)(C)CCCC23C)c1
InChIInChI=1S/C23H36O4S/c1-16-8-9-21-22(2,3)10-7-11-23(21,4)20(16)15-28(24,25)19-13-17(26-5)12-18(14-19)27-6/h12-14,16,20-21H,7-11,15H2,1-6H3
InChIKeyMNENEEDHWRJUHH-UHFFFAOYSA-N
MW408.60 g/mol
LogP5.36
Rot. Bonds5

About 1-[(3,5-dimethoxyphenyl)sulfonylmethyl]-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene

1-[(3,5-dimethoxyphenyl)sulfonylmethyl]-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene (PubChem CID 144667521) has the molecular formula C23H36O4S and a molecular weight of 408.60 g/mol. Its IUPAC name is 1-[(3,5-dimethoxyphenyl)sulfonylmethyl]-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene.

Molecular Properties

Compound Name1-[(3,5-dimethoxyphenyl)sulfonylmethyl]-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene
PubChem CID144667521
Molecular FormulaC23H36O4S
Molecular Weight408.60 g/mol
Exact Mass408.23
IUPAC Name1-[(3,5-dimethoxyphenyl)sulfonylmethyl]-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene
SMILESCOc1cc(OC)cc(S(=O)(=O)CC2C(C)CCC3C(C)(C)CCCC23C)c1
InChIInChI=1S/C23H36O4S/c1-16-8-9-21-22(2,3)10-7-11-23(21,4)20(16)15-28(24,25)19-13-17(26-5)12-18(14-19)27-6/h12-14,16,20-21H,7-11,15H2,1-6H3
InChIKeyMNENEEDHWRJUHH-UHFFFAOYSA-N
XLogP5.36
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.60
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(1S,2R,4aS,8aS)-1-[(3,5-dimethoxyphenoxy)methyl]-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene
CID 141410333
1-[2-(3,5-dimethoxyphenyl)ethyl]-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene
CID 123915245
5-[(2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl)methylsulfonyl]-1-N,3-N-dimethylbenzene-1,3-dicarboxamide
CID 123242081
(8aR)-1-ethyl-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene
CID 91148268
[(1S,2S,4aS,8aR)-1-[(3,5-dimethoxyphenyl)methyl]-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-2-yl]methanol
CID 90280497
[(1R,2S,4aS,8aR)-1-[(3,5-dimethoxyphenyl)methyl]-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-2-yl]methanol
CID 90280498
O-[2-[(1S,2S,4aS,8aR)-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-1-(3,5-dimethoxyphenyl)ethyl] methylsulfanylmethanethioate
CID 90290098
2-(2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl)acetamide
CID 144565970
3-methoxy-5-[(2,5,5-trimethyl-2,3,4,4a,6,7,8,8a-octahydro-1H-naphthalen-1-yl)methylsulfonyl]benzoic acid
CID 123887353
(1S,2S,8aR)-2,5,5,8a-tetramethyl-1-prop-2-enyl-1,2,3,4,4a,6,7,8-octahydronaphthalene
CID 57219615
1-[2-(3-methoxyphenyl)ethyl]-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene-2-carboxylic acid
CID 123809162
(1S,2S,8aS)-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene-1-carbaldehyde
CID 14106834

Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-dimethoxyphenyl)sulfonylmethyl]-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene?
The IUPAC name of 1-[(3,5-dimethoxyphenyl)sulfonylmethyl]-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene (CID 144667521) is 1-[(3,5-dimethoxyphenyl)sulfonylmethyl]-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene.
What is the SMILES notation for 1-[(3,5-dimethoxyphenyl)sulfonylmethyl]-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene?
The canonical SMILES for 1-[(3,5-dimethoxyphenyl)sulfonylmethyl]-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene is COc1cc(OC)cc(S(=O)(=O)CC2C(C)CCC3C(C)(C)CCCC23C)c1.
What is the InChIKey of 1-[(3,5-dimethoxyphenyl)sulfonylmethyl]-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene?
The InChIKey is MNENEEDHWRJUHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36O4S/c1-16-8-9-21-22(2,3)10-7-11-23(21,4)20(16)15-28(24,25)19-13-17(26-5)12-18(14-19)27-6/h12-14,16,20-21H,7-11,15H2,1-6H3.
What are the key properties of 1-[(3,5-dimethoxyphenyl)sulfonylmethyl]-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene?
1-[(3,5-dimethoxyphenyl)sulfonylmethyl]-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene has a molecular weight of 408.60 g/mol, XLogP of 5.36, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-dimethoxyphenyl)sulfonylmethyl]-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene is sourced from PubChem (CID 144667521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).