(2S)-2-[(2R,4aS)-4a,8-dimethyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalen-2-yl]propanoic acid

C15H22O3 — CID 11032304

IUPAC(2S)-2-[(2R,4aS)-4a,8-dimethyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalen-2-yl]propanoic acid
SMILESCC1=C2C[C@H]([C@H](C)C(=O)O)CC[C@@]2(C)CCC1=O
InChIInChI=1S/C15H22O3/c1-9(14(17)18)11-4-6-15(3)7-5-13(16)10(2)12(15)8-11/h9,11H,4-8H2,1-3H3,(H,17,18)/t9-,11+,15-/m0/s1
InChIKeyCEGMENAZMYULIV-ISOBSLSZSA-N
MW250.34 g/mol
LogP3.19
Rot. Bonds2

About (2S)-2-[(2R,4aS)-4a,8-dimethyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalen-2-yl]propanoic acid

(2S)-2-[(2R,4aS)-4a,8-dimethyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalen-2-yl]propanoic acid (PubChem CID 11032304) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (2S)-2-[(2R,4aS)-4a,8-dimethyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalen-2-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2R,4aS)-4a,8-dimethyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalen-2-yl]propanoic acid
PubChem CID11032304
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(2S)-2-[(2R,4aS)-4a,8-dimethyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalen-2-yl]propanoic acid
SMILESCC1=C2C[C@H]([C@H](C)C(=O)O)CC[C@@]2(C)CCC1=O
InChIInChI=1S/C15H22O3/c1-9(14(17)18)11-4-6-15(3)7-5-13(16)10(2)12(15)8-11/h9,11H,4-8H2,1-3H3,(H,17,18)/t9-,11+,15-/m0/s1
InChIKeyCEGMENAZMYULIV-ISOBSLSZSA-N
XLogP3.19
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (2S)-2-[(2R,4aS)-4a,8-dimethyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalen-2-yl]propanoic 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

7-(2-Hydroxypropan-2-yl)-1,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 5086419
6-Oxocativic acid
CID 23843920
Isocostic acid
CID 10922464
Tessaric Acid
CID 14527134
Diterpene deriv 329
CID 340129
2-[(2R,4aS,8aR)-4a-methyl-8-methylidene-7-oxo-2,3,4,8a-tetrahydro-1H-naphthalen-2-yl]prop-2-enoic acid
CID 14466181
Pterodonoic acid
CID 11054003
Carissone
CID 11770473
3-Oxo-1,4,11(13)-eudesmatrien-12-oic acid
CID 14864220
5-[(8aS)-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]-3-methylpentanoic acid
CID 24066891
7-Ethenyl-1,4a,7-trimethyl-6-oxo-2,3,4,8,8a,9,10,10a-octahydrophenanthrene-1-carboxylic acid
CID 57509505
(2S,4aS,4bR,8aS,10aS)-7-hydroxy-2,4a,8,8a-tetramethyl-6-oxo-1,3,4,4b,5,9,10,10a-octahydrophenanthrene-2-carboxylic acid
CID 15765119

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2R,4aS)-4a,8-dimethyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalen-2-yl]propanoic acid?
The IUPAC name of (2S)-2-[(2R,4aS)-4a,8-dimethyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalen-2-yl]propanoic acid (CID 11032304) is (2S)-2-[(2R,4aS)-4a,8-dimethyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalen-2-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[(2R,4aS)-4a,8-dimethyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalen-2-yl]propanoic acid?
The canonical SMILES for (2S)-2-[(2R,4aS)-4a,8-dimethyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalen-2-yl]propanoic acid is CC1=C2C[C@H]([C@H](C)C(=O)O)CC[C@@]2(C)CCC1=O.
What is the InChIKey of (2S)-2-[(2R,4aS)-4a,8-dimethyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalen-2-yl]propanoic acid?
The InChIKey is CEGMENAZMYULIV-ISOBSLSZSA-N. The full InChI is InChI=1S/C15H22O3/c1-9(14(17)18)11-4-6-15(3)7-5-13(16)10(2)12(15)8-11/h9,11H,4-8H2,1-3H3,(H,17,18)/t9-,11+,15-/m0/s1.
What are the key properties of (2S)-2-[(2R,4aS)-4a,8-dimethyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalen-2-yl]propanoic acid?
(2S)-2-[(2R,4aS)-4a,8-dimethyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalen-2-yl]propanoic acid has a molecular weight of 250.34 g/mol, XLogP of 3.19, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2R,4aS)-4a,8-dimethyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalen-2-yl]propanoic acid is sourced from PubChem (CID 11032304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).