(1S,2R,4aS,8aS)-1-[(3,5-dimethoxyphenoxy)methyl]-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene

C23H36O3 — CID 141410333

IUPAC(1S,2R,4aS,8aS)-1-[(3,5-dimethoxyphenoxy)methyl]-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene
SMILESCOc1cc(OC)cc(OC[C@H]2[C@H](C)CC[C@H]3C(C)(C)CCC[C@]23C)c1
InChIInChI=1S/C23H36O3/c1-16-8-9-21-22(2,3)10-7-11-23(21,4)20(16)15-26-19-13-17(24-5)12-18(14-19)25-6/h12-14,16,20-21H,7-11,15H2,1-6H3/t16-,20+,21+,23-/m1/s1
InChIKeyZVSGNLZXCXGPLN-SBQCITLYSA-N
MW360.54 g/mol
LogP5.96
Rot. Bonds5

About (1S,2R,4aS,8aS)-1-[(3,5-dimethoxyphenoxy)methyl]-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene

(1S,2R,4aS,8aS)-1-[(3,5-dimethoxyphenoxy)methyl]-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene (PubChem CID 141410333) has the molecular formula C23H36O3 and a molecular weight of 360.54 g/mol. Its IUPAC name is (1S,2R,4aS,8aS)-1-[(3,5-dimethoxyphenoxy)methyl]-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene.

Molecular Properties

Compound Name(1S,2R,4aS,8aS)-1-[(3,5-dimethoxyphenoxy)methyl]-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene
PubChem CID141410333
Molecular FormulaC23H36O3
Molecular Weight360.54 g/mol
Exact Mass360.27
IUPAC Name(1S,2R,4aS,8aS)-1-[(3,5-dimethoxyphenoxy)methyl]-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene
SMILESCOc1cc(OC)cc(OC[C@H]2[C@H](C)CC[C@H]3C(C)(C)CCC[C@]23C)c1
InChIInChI=1S/C23H36O3/c1-16-8-9-21-22(2,3)10-7-11-23(21,4)20(16)15-26-19-13-17(24-5)12-18(14-19)25-6/h12-14,16,20-21H,7-11,15H2,1-6H3/t16-,20+,21+,23-/m1/s1
InChIKeyZVSGNLZXCXGPLN-SBQCITLYSA-N
XLogP5.96
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.54
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1S,2R,4aS,8aS)-1-[(3,5-dimethoxyphenoxy)methyl]-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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
(8aR)-1-ethyl-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene
CID 91148268
2-(2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl)acetamide
CID 144565970
(1S,2S,8aR)-2,5,5,8a-tetramethyl-1-prop-2-enyl-1,2,3,4,4a,6,7,8-octahydronaphthalene
CID 57219615
(1S,2S,8aS)-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene-1-carbaldehyde
CID 14106834
(1S,2R,8aS)-1-[[3,5-di(propan-2-yloxy)phenoxy]methyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 90290055
1-[2-(3-methoxyphenyl)ethyl]-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene-2-carboxylic acid
CID 123809162
(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

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4aS,8aS)-1-[(3,5-dimethoxyphenoxy)methyl]-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene?
The IUPAC name of (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) is (1S,2R,4aS,8aS)-1-[(3,5-dimethoxyphenoxy)methyl]-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene.
What is the SMILES notation for (1S,2R,4aS,8aS)-1-[(3,5-dimethoxyphenoxy)methyl]-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene?
The canonical SMILES for (1S,2R,4aS,8aS)-1-[(3,5-dimethoxyphenoxy)methyl]-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene is COc1cc(OC)cc(OC[C@H]2[C@H](C)CC[C@H]3C(C)(C)CCC[C@]23C)c1.
What is the InChIKey of (1S,2R,4aS,8aS)-1-[(3,5-dimethoxyphenoxy)methyl]-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene?
The InChIKey is ZVSGNLZXCXGPLN-SBQCITLYSA-N. The full InChI is InChI=1S/C23H36O3/c1-16-8-9-21-22(2,3)10-7-11-23(21,4)20(16)15-26-19-13-17(24-5)12-18(14-19)25-6/h12-14,16,20-21H,7-11,15H2,1-6H3/t16-,20+,21+,23-/m1/s1.
What are the key properties of (1S,2R,4aS,8aS)-1-[(3,5-dimethoxyphenoxy)methyl]-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene?
(1S,2R,4aS,8aS)-1-[(3,5-dimethoxyphenoxy)methyl]-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene has a molecular weight of 360.54 g/mol, XLogP of 5.96, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4aS,8aS)-1-[(3,5-dimethoxyphenoxy)methyl]-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene is sourced from PubChem (CID 141410333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).