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

C26H40O3S2 — CID 90290098

IUPACO-[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
SMILESCOc1cc(OC)cc(C(C[C@H]2[C@@H](C)CC[C@H]3C(C)(C)CCC[C@]23C)OC(=S)SC)c1
InChIInChI=1S/C26H40O3S2/c1-17-9-10-23-25(2,3)11-8-12-26(23,4)21(17)16-22(29-24(30)31-7)18-13-19(27-5)15-20(14-18)28-6/h13-15,17,21-23H,8-12,16H2,1-7H3/t17-,21-,22?,23-,26+/m0/s1
InChIKeyNRLJGLHWFPCVJK-CXYLOUTASA-N
MW464.74 g/mol
LogP7.68
Rot. Bonds6

About 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

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 (PubChem CID 90290098) has the molecular formula C26H40O3S2 and a molecular weight of 464.74 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameO-[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
PubChem CID90290098
Molecular FormulaC26H40O3S2
Molecular Weight464.74 g/mol
Exact Mass464.24
IUPAC NameO-[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
SMILESCOc1cc(OC)cc(C(C[C@H]2[C@@H](C)CC[C@H]3C(C)(C)CCC[C@]23C)OC(=S)SC)c1
InChIInChI=1S/C26H40O3S2/c1-17-9-10-23-25(2,3)11-8-12-26(23,4)21(17)16-22(29-24(30)31-7)18-13-19(27-5)15-20(14-18)28-6/h13-15,17,21-23H,8-12,16H2,1-7H3/t17-,21-,22?,23-,26+/m0/s1
InChIKeyNRLJGLHWFPCVJK-CXYLOUTASA-N
XLogP7.68
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.74
LogP ≤ 57.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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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
1-[(3,5-dimethoxyphenyl)sulfonylmethyl]-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene
CID 144667521
[(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
(1S,2R,4aS,8aS)-1-[(3,5-dimethoxyphenyl)-hydroxymethyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 70676508
(8aR)-1-ethyl-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene
CID 91148268
(1S,2S,8aR)-2,5,5,8a-tetramethyl-1-prop-2-enyl-1,2,3,4,4a,6,7,8-octahydronaphthalene
CID 57219615
2-(2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl)acetamide
CID 144565970
2,5,5,8a-tetramethyl-1-[(Z)-3-methylpent-2-enyl]-1,2,3,4,4a,6,7,8-octahydronaphthalene
CID 145155251
(Z)-5-[(1R,2R,4aR,8aR)-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-3-methylpent-2-en-1-ol
CID 124521290
(1S,2S,4aS,8aR)-2,5,5,8a-tetramethyl-1-[(3R)-3-methylpentyl]-1,2,3,4,4a,6,7,8-octahydronaphthalene;formic acid
CID 175247701

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(OC)cc(C(C[C@H]2[C@@H](C)CC[C@H]3C(C)(C)CCC[C@]23C)OC(=S)SC)c1.
What is the InChIKey of 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?
The InChIKey is NRLJGLHWFPCVJK-CXYLOUTASA-N. The full InChI is InChI=1S/C26H40O3S2/c1-17-9-10-23-25(2,3)11-8-12-26(23,4)21(17)16-22(29-24(30)31-7)18-13-19(27-5)15-20(14-18)28-6/h13-15,17,21-23H,8-12,16H2,1-7H3/t17-,21-,22?,23-,26+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 464.74 g/mol, XLogP of 7.68, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90290098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).