1-[2-(3-methoxyphenyl)ethyl]-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene-2-carboxylic acid

C23H34O3 — CID 123809162

IUPAC1-[2-(3-methoxyphenyl)ethyl]-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene-2-carboxylic acid
SMILESCOc1cccc(CCC2C(C(=O)O)CCC3C(C)(C)CCCC23C)c1
InChIInChI=1S/C23H34O3/c1-22(2)13-6-14-23(3)19(18(21(24)25)10-12-20(22)23)11-9-16-7-5-8-17(15-16)26-4/h5,7-8,15,18-20H,6,9-14H2,1-4H3,(H,24,25)
InChIKeyDAAIATWKXYUMJJ-UHFFFAOYSA-N
MW358.52 g/mol
LogP5.57
Rot. Bonds5

About 1-[2-(3-methoxyphenyl)ethyl]-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene-2-carboxylic acid

1-[2-(3-methoxyphenyl)ethyl]-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene-2-carboxylic acid (PubChem CID 123809162) has the molecular formula C23H34O3 and a molecular weight of 358.52 g/mol. Its IUPAC name is 1-[2-(3-methoxyphenyl)ethyl]-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-(3-methoxyphenyl)ethyl]-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene-2-carboxylic acid
PubChem CID123809162
Molecular FormulaC23H34O3
Molecular Weight358.52 g/mol
Exact Mass358.25
IUPAC Name1-[2-(3-methoxyphenyl)ethyl]-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene-2-carboxylic acid
SMILESCOc1cccc(CCC2C(C(=O)O)CCC3C(C)(C)CCCC23C)c1
InChIInChI=1S/C23H34O3/c1-22(2)13-6-14-23(3)19(18(21(24)25)10-12-20(22)23)11-9-16-7-5-8-17(15-16)26-4/h5,7-8,15,18-20H,6,9-14H2,1-4H3,(H,24,25)
InChIKeyDAAIATWKXYUMJJ-UHFFFAOYSA-N
XLogP5.57
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.52
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[2-(3-methoxyphenyl)ethyl]-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene-2-carboxylic acid 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-methoxy-3-[2-[(1S,6S)-2,2,6-trimethylcyclohexyl]ethyl]benzene
CID 135276645
(1S,2S,4aR,5S,8aR)-1-[2-(5,8-diacetyloxynaphthalen-2-yl)ethyl]-5-methoxycarbonyl-5,8a-dimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene-2-carboxylic acid
CID 10840118
[(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
cis-(1S,2R)-2-[(3-methoxyphenyl)methyl-methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 93376998
trans-(1S,2S)-2-[(1S)-1-amino-1-carboxy-3-(3-methoxyphenyl)propyl]cyclopropane-1-carboxylic acid
CID 90661612
1-(hydroxymethyl)-N-[2-(3-methoxyphenyl)ethyl]cyclobutane-1-carboxamide
CID 115184171
1-[(3-methoxyphenyl)methyl]piperidine-3,4-dicarboxylic acid
CID 115918664
methyl (1S,2R,4aS,8aR)-2-hydroxy-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene-1-carboxylate
CID 101048562
1-cyclopropyl-4-(3-methoxyphenyl)butan-1-one
CID 64504307
(2R,5S)-2,5-bis[2-(3-methoxyphenyl)ethyl]pyrrolidine
CID 71624271

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-methoxyphenyl)ethyl]-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene-2-carboxylic acid?
The IUPAC name of 1-[2-(3-methoxyphenyl)ethyl]-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene-2-carboxylic acid (CID 123809162) is 1-[2-(3-methoxyphenyl)ethyl]-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene-2-carboxylic acid.
What is the SMILES notation for 1-[2-(3-methoxyphenyl)ethyl]-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene-2-carboxylic acid?
The canonical SMILES for 1-[2-(3-methoxyphenyl)ethyl]-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene-2-carboxylic acid is COc1cccc(CCC2C(C(=O)O)CCC3C(C)(C)CCCC23C)c1.
What is the InChIKey of 1-[2-(3-methoxyphenyl)ethyl]-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene-2-carboxylic acid?
The InChIKey is DAAIATWKXYUMJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34O3/c1-22(2)13-6-14-23(3)19(18(21(24)25)10-12-20(22)23)11-9-16-7-5-8-17(15-16)26-4/h5,7-8,15,18-20H,6,9-14H2,1-4H3,(H,24,25).
What are the key properties of 1-[2-(3-methoxyphenyl)ethyl]-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene-2-carboxylic acid?
1-[2-(3-methoxyphenyl)ethyl]-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene-2-carboxylic acid has a molecular weight of 358.52 g/mol, XLogP of 5.57, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-methoxyphenyl)ethyl]-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene-2-carboxylic acid is sourced from PubChem (CID 123809162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).