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

C24H38O2 — CID 123915245

IUPAC1-[2-(3,5-dimethoxyphenyl)ethyl]-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene
SMILESCOc1cc(CCC2C(C)CCC3C(C)(C)CCCC23C)cc(OC)c1
InChIInChI=1S/C24H38O2/c1-17-8-11-22-23(2,3)12-7-13-24(22,4)21(17)10-9-18-14-19(25-5)16-20(15-18)26-6/h14-17,21-22H,7-13H2,1-6H3
InChIKeyOUFWMLXUXGDMAL-UHFFFAOYSA-N
MW358.57 g/mol
LogP6.52
Rot. Bonds5

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

1-[2-(3,5-dimethoxyphenyl)ethyl]-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene (PubChem CID 123915245) has the molecular formula C24H38O2 and a molecular weight of 358.57 g/mol. Its IUPAC name is 1-[2-(3,5-dimethoxyphenyl)ethyl]-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene.

Molecular Properties

Compound Name1-[2-(3,5-dimethoxyphenyl)ethyl]-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene
PubChem CID123915245
Molecular FormulaC24H38O2
Molecular Weight358.57 g/mol
Exact Mass358.29
IUPAC Name1-[2-(3,5-dimethoxyphenyl)ethyl]-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene
SMILESCOc1cc(CCC2C(C)CCC3C(C)(C)CCCC23C)cc(OC)c1
InChIInChI=1S/C24H38O2/c1-17-8-11-22-23(2,3)12-7-13-24(22,4)21(17)10-9-18-14-19(25-5)16-20(15-18)26-6/h14-17,21-22H,7-13H2,1-6H3
InChIKeyOUFWMLXUXGDMAL-UHFFFAOYSA-N
XLogP6.52
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.57
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,5-dimethoxyphenyl)ethyl]-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene?
The IUPAC name of 1-[2-(3,5-dimethoxyphenyl)ethyl]-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene (CID 123915245) is 1-[2-(3,5-dimethoxyphenyl)ethyl]-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene.
What is the SMILES notation for 1-[2-(3,5-dimethoxyphenyl)ethyl]-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene?
The canonical SMILES for 1-[2-(3,5-dimethoxyphenyl)ethyl]-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene is COc1cc(CCC2C(C)CCC3C(C)(C)CCCC23C)cc(OC)c1.
What is the InChIKey of 1-[2-(3,5-dimethoxyphenyl)ethyl]-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene?
The InChIKey is OUFWMLXUXGDMAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38O2/c1-17-8-11-22-23(2,3)12-7-13-24(22,4)21(17)10-9-18-14-19(25-5)16-20(15-18)26-6/h14-17,21-22H,7-13H2,1-6H3.
What are the key properties of 1-[2-(3,5-dimethoxyphenyl)ethyl]-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene?
1-[2-(3,5-dimethoxyphenyl)ethyl]-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene has a molecular weight of 358.57 g/mol, XLogP of 6.52, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,5-dimethoxyphenyl)ethyl]-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene is sourced from PubChem (CID 123915245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).