(2S)-2-[(2S,4aR,8R,8aR)-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]propanoic acid

C15H26O2 — CID 125486424

IUPAC(2S)-2-[(2S,4aR,8R,8aR)-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]propanoic acid
SMILESC[C@@H]1CCC[C@]2(C)CC[C@H]([C@H](C)C(=O)O)C[C@H]12
InChIInChI=1S/C15H26O2/c1-10-5-4-7-15(3)8-6-12(9-13(10)15)11(2)14(16)17/h10-13H,4-9H2,1-3H3,(H,16,17)/t10-,11+,12+,13-,15-/m1/s1
InChIKeyFUWSXBSAMAUWKC-NLRWUALESA-N
MW238.37 g/mol
LogP3.95
Rot. Bonds2

About (2S)-2-[(2S,4aR,8R,8aR)-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]propanoic acid

(2S)-2-[(2S,4aR,8R,8aR)-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]propanoic acid (PubChem CID 125486424) has the molecular formula C15H26O2 and a molecular weight of 238.37 g/mol. Its IUPAC name is (2S)-2-[(2S,4aR,8R,8aR)-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2S,4aR,8R,8aR)-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]propanoic acid
PubChem CID125486424
Molecular FormulaC15H26O2
Molecular Weight238.37 g/mol
Exact Mass238.19
IUPAC Name(2S)-2-[(2S,4aR,8R,8aR)-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]propanoic acid
SMILESC[C@@H]1CCC[C@]2(C)CC[C@H]([C@H](C)C(=O)O)C[C@H]12
InChIInChI=1S/C15H26O2/c1-10-5-4-7-15(3)8-6-12(9-13(10)15)11(2)14(16)17/h10-13H,4-9H2,1-3H3,(H,16,17)/t10-,11+,12+,13-,15-/m1/s1
InChIKeyFUWSXBSAMAUWKC-NLRWUALESA-N
XLogP3.95
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.37
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze (2S)-2-[(2S,4aR,8R,8aR)-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]propanoic acid with MolForge

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Related Compounds

(3R,4aS,5R,8aS)-5,8a-dimethyl-3-propan-2-yl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalene
CID 154723915
1-[(2R,4aR,8S,8aR)-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]ethanone;1-[(2S,4aR,8S,8aR)-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]ethanone
CID 161105965
1-[(2S,4aR,8R,8aR)-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]ethanone
CID 146509778
(2S)-2-[(2R,4aR,8aS)-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]propanoic acid
CID 162892275
carbamic acid;(1S,3R,4R,8S,11S,12R)-4,8,12,15,15-pentamethyltricyclo[9.3.1.03,8]pentadecane
CID 66784085
2-[(2R,4aR,8S,8aR)-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]propan-2-ol
CID 44559303
(2S)-2-[(2R,4aS,6S,8aS)-6-hydroxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]propanoic acid
CID 162972613
(2S)-2-[(1S,3R)-3-methylcyclohexyl]propanoic acid
CID 178159874
(1S,3R,4R,8S,11S,12R)-4,8,12,15,15-pentamethyltricyclo[9.3.1.03,8]pentadecane;hydrate
CID 68845775
methyl (2S)-2-[(2R,4aS,8R,8aR)-4a,8-dimethyl-7-oxo-1,2,3,4,5,6,8,8a-octahydronaphthalen-2-yl]propanoate
CID 10945387
(2R)-2-(4-methylcyclohexyl)propanoic acid
CID 96631531
(3aR,7aS)-3a-methyl-1,2,3,4,5,6,7,7a-octahydroindene-1-carboxylic acid
CID 15322398

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2S,4aR,8R,8aR)-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]propanoic acid?
The IUPAC name of (2S)-2-[(2S,4aR,8R,8aR)-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]propanoic acid (CID 125486424) is (2S)-2-[(2S,4aR,8R,8aR)-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[(2S,4aR,8R,8aR)-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]propanoic acid?
The canonical SMILES for (2S)-2-[(2S,4aR,8R,8aR)-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]propanoic acid is C[C@@H]1CCC[C@]2(C)CC[C@H]([C@H](C)C(=O)O)C[C@H]12.
What is the InChIKey of (2S)-2-[(2S,4aR,8R,8aR)-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]propanoic acid?
The InChIKey is FUWSXBSAMAUWKC-NLRWUALESA-N. The full InChI is InChI=1S/C15H26O2/c1-10-5-4-7-15(3)8-6-12(9-13(10)15)11(2)14(16)17/h10-13H,4-9H2,1-3H3,(H,16,17)/t10-,11+,12+,13-,15-/m1/s1.
What are the key properties of (2S)-2-[(2S,4aR,8R,8aR)-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]propanoic acid?
(2S)-2-[(2S,4aR,8R,8aR)-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]propanoic acid has a molecular weight of 238.37 g/mol, XLogP of 3.95, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2S,4aR,8R,8aR)-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]propanoic acid is sourced from PubChem (CID 125486424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).