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

C15H22O3 — CID 122402090

IUPAC(2R)-2-[(4aR,8S,8aR)-8,8a-dimethyl-3-oxo-4,4a,5,6,7,8-hexahydronaphthalen-2-yl]propanoic acid
SMILESC[C@@H](C(=O)O)C1=C[C@@]2(C)[C@H](CCC[C@@H]2C)CC1=O
InChIInChI=1S/C15H22O3/c1-9-5-4-6-11-7-13(16)12(8-15(9,11)3)10(2)14(17)18/h8-11H,4-7H2,1-3H3,(H,17,18)/t9-,10+,11+,15+/m0/s1
InChIKeyHGWXWGKXIKVBKD-MYQWFSQQSA-N
MW250.34 g/mol
LogP3.05
Rot. Bonds2

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

(2R)-2-[(4aR,8S,8aR)-8,8a-dimethyl-3-oxo-4,4a,5,6,7,8-hexahydronaphthalen-2-yl]propanoic acid (PubChem CID 122402090) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (2R)-2-[(4aR,8S,8aR)-8,8a-dimethyl-3-oxo-4,4a,5,6,7,8-hexahydronaphthalen-2-yl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[(4aR,8S,8aR)-8,8a-dimethyl-3-oxo-4,4a,5,6,7,8-hexahydronaphthalen-2-yl]propanoic acid
PubChem CID122402090
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(2R)-2-[(4aR,8S,8aR)-8,8a-dimethyl-3-oxo-4,4a,5,6,7,8-hexahydronaphthalen-2-yl]propanoic acid
SMILESC[C@@H](C(=O)O)C1=C[C@@]2(C)[C@H](CCC[C@@H]2C)CC1=O
InChIInChI=1S/C15H22O3/c1-9-5-4-6-11-7-13(16)12(8-15(9,11)3)10(2)14(17)18/h8-11H,4-7H2,1-3H3,(H,17,18)/t9-,10+,11+,15+/m0/s1
InChIKeyHGWXWGKXIKVBKD-MYQWFSQQSA-N
XLogP3.05
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 ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

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Related Compounds

6-Oxocativic acid
CID 23843920
(2R,4aR,8aR)-1,2,3,4,4a,5,6,8a-Octahydro-4a,8-dimethyl-alpha-methylene-2-naphthaleneacetic acid
CID 168796
Periconianone B
CID 102231299
NCGC00169769-02_C15H22O2_2-Naphthaleneacetic acid, 1,2,3,5,6,7,8,8a-octahydro-8,8a-dimethyl-alpha-methylene-, (2R,8S,8aR)-
CID 23786282
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
(1R,4aR,4bR,7R,10aR)-7-ethenyl-1,4a,7-trimethyl-9-oxo-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid
CID 21606659
7-Keto-ent-pimara-8(14),15-dien-19-oic acid
CID 73356807
Pterodonoic acid
CID 11054003
(1R,4aR,5R,8aR)-6-formyl-1,4a-dimethyl-5-(4-methyl-3-oxo-pentyl)-2,3,4,5,8,8a-hexahydronaphthalene-1-carboxylic acid
CID 3009628
Labd-7-en-15-oic acid
CID 602730

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4aR,8S,8aR)-8,8a-dimethyl-3-oxo-4,4a,5,6,7,8-hexahydronaphthalen-2-yl]propanoic acid?
The IUPAC name of (2R)-2-[(4aR,8S,8aR)-8,8a-dimethyl-3-oxo-4,4a,5,6,7,8-hexahydronaphthalen-2-yl]propanoic acid (CID 122402090) is (2R)-2-[(4aR,8S,8aR)-8,8a-dimethyl-3-oxo-4,4a,5,6,7,8-hexahydronaphthalen-2-yl]propanoic acid.
What is the SMILES notation for (2R)-2-[(4aR,8S,8aR)-8,8a-dimethyl-3-oxo-4,4a,5,6,7,8-hexahydronaphthalen-2-yl]propanoic acid?
The canonical SMILES for (2R)-2-[(4aR,8S,8aR)-8,8a-dimethyl-3-oxo-4,4a,5,6,7,8-hexahydronaphthalen-2-yl]propanoic acid is C[C@@H](C(=O)O)C1=C[C@@]2(C)[C@H](CCC[C@@H]2C)CC1=O.
What is the InChIKey of (2R)-2-[(4aR,8S,8aR)-8,8a-dimethyl-3-oxo-4,4a,5,6,7,8-hexahydronaphthalen-2-yl]propanoic acid?
The InChIKey is HGWXWGKXIKVBKD-MYQWFSQQSA-N. The full InChI is InChI=1S/C15H22O3/c1-9-5-4-6-11-7-13(16)12(8-15(9,11)3)10(2)14(17)18/h8-11H,4-7H2,1-3H3,(H,17,18)/t9-,10+,11+,15+/m0/s1.
What are the key properties of (2R)-2-[(4aR,8S,8aR)-8,8a-dimethyl-3-oxo-4,4a,5,6,7,8-hexahydronaphthalen-2-yl]propanoic acid?
(2R)-2-[(4aR,8S,8aR)-8,8a-dimethyl-3-oxo-4,4a,5,6,7,8-hexahydronaphthalen-2-yl]propanoic acid has a molecular weight of 250.34 g/mol, XLogP of 3.05, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4aR,8S,8aR)-8,8a-dimethyl-3-oxo-4,4a,5,6,7,8-hexahydronaphthalen-2-yl]propanoic acid is sourced from PubChem (CID 122402090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).