(1R,2R,4aS,5R,8aR)-1-ethenyl-4a,5-dimethyl-8-oxo-1,2,3,4,5,6,7,8a-octahydronaphthalene-2-carboxylic acid

C15H22O3 — CID 153487303

IUPAC(1R,2R,4aS,5R,8aR)-1-ethenyl-4a,5-dimethyl-8-oxo-1,2,3,4,5,6,7,8a-octahydronaphthalene-2-carboxylic acid
SMILESC=C[C@@H]1[C@H]2C(=O)CC[C@@H](C)[C@]2(C)CC[C@H]1C(=O)O
InChIInChI=1S/C15H22O3/c1-4-10-11(14(17)18)7-8-15(3)9(2)5-6-12(16)13(10)15/h4,9-11,13H,1,5-8H2,2-3H3,(H,17,18)/t9-,10+,11-,13+,15+/m1/s1
InChIKeyCUILKBSTSGVMJR-LIIPTPMRSA-N
MW250.34 g/mol
LogP2.90
Rot. Bonds2

About (1R,2R,4aS,5R,8aR)-1-ethenyl-4a,5-dimethyl-8-oxo-1,2,3,4,5,6,7,8a-octahydronaphthalene-2-carboxylic acid

(1R,2R,4aS,5R,8aR)-1-ethenyl-4a,5-dimethyl-8-oxo-1,2,3,4,5,6,7,8a-octahydronaphthalene-2-carboxylic acid (PubChem CID 153487303) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (1R,2R,4aS,5R,8aR)-1-ethenyl-4a,5-dimethyl-8-oxo-1,2,3,4,5,6,7,8a-octahydronaphthalene-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,4aS,5R,8aR)-1-ethenyl-4a,5-dimethyl-8-oxo-1,2,3,4,5,6,7,8a-octahydronaphthalene-2-carboxylic acid
PubChem CID153487303
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(1R,2R,4aS,5R,8aR)-1-ethenyl-4a,5-dimethyl-8-oxo-1,2,3,4,5,6,7,8a-octahydronaphthalene-2-carboxylic acid
SMILESC=C[C@@H]1[C@H]2C(=O)CC[C@@H](C)[C@]2(C)CC[C@H]1C(=O)O
InChIInChI=1S/C15H22O3/c1-4-10-11(14(17)18)7-8-15(3)9(2)5-6-12(16)13(10)15/h4,9-11,13H,1,5-8H2,2-3H3,(H,17,18)/t9-,10+,11-,13+,15+/m1/s1
InChIKeyCUILKBSTSGVMJR-LIIPTPMRSA-N
XLogP2.90
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 ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,2R,4aS,5R,8aR)-1-ethenyl-4a,5-dimethyl-8-oxo-1,2,3,4,5,6,7,8a-octahydronaphthalene-2-carboxylic acid with MolForge

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Related Compounds

(1S,2R,4aS,5R,8aR)-1-ethenyl-4a,5-dimethyl-8-oxo-1,2,3,4,5,6,7,8a-octahydronaphthalene-2-carbaldehyde;(1R,2R,4aS,5R,8aR)-1-ethenyl-4a,5-dimethyl-8-oxo-1,2,3,4,5,6,7,8a-octahydronaphthalene-2-carboxylic acid;bis[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;bis(carbon dioxide);sulfanylidene-[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane
CID 158770584
(1R,2R,4aS,5R,8aR)-1-ethenyl-4a,5-dimethyl-8-oxo-1,2,3,4,5,6,7,8a-octahydronaphthalene-2-carboxylic acid;(1R,2R,4aS,5R,7R,8aR)-1-ethenyl-7-hydroxy-4a,5-dimethyl-8-oxo-1,2,3,4,5,6,7,8a-octahydronaphthalene-2-carboxylic acid;bis[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;bis(carbon dioxide);sulfanylidene-[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane
CID 158461407
(1R,2R,4aS,5R,7R,8aR)-1-ethenyl-7-hydroxy-4a,5-dimethyl-8-oxo-1,2,3,4,5,6,7,8a-octahydronaphthalene-2-carboxylic acid
CID 153487304
(3S,7S,7aR)-3-ethenyl-7,7a-dimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 11679968
cis-(1S,2R)-3-oxo-2-prop-2-enoxycarbonylcyclopentane-1-carboxylic acid
CID 139699207
cis-(1R,2S)-2-ethenylcyclobutane-1-carboxylic acid
CID 12721336
trans-methyl (2S,3R)-2-ethenyl-2,3-dimethyl-6-oxocyclohexane-1-carboxylate
CID 11651394
3a,4-dimethyl-2,3,4,5,6,6a-hexahydropentalen-1-one
CID 130038182
4,4a-dimethyl-2,3,4,5,8,8a-hexahydronaphthalen-1-one
CID 130036798
(3aR,7aR)-1,7a-dimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 59084008
2-ethenyl-2-hydroxy-3-methylcyclopentan-1-one
CID 130028580
3-oxo-2-propan-2-ylcyclopentane-1-carboxylic acid
CID 83816190

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4aS,5R,8aR)-1-ethenyl-4a,5-dimethyl-8-oxo-1,2,3,4,5,6,7,8a-octahydronaphthalene-2-carboxylic acid?
The IUPAC name of (1R,2R,4aS,5R,8aR)-1-ethenyl-4a,5-dimethyl-8-oxo-1,2,3,4,5,6,7,8a-octahydronaphthalene-2-carboxylic acid (CID 153487303) is (1R,2R,4aS,5R,8aR)-1-ethenyl-4a,5-dimethyl-8-oxo-1,2,3,4,5,6,7,8a-octahydronaphthalene-2-carboxylic acid.
What is the SMILES notation for (1R,2R,4aS,5R,8aR)-1-ethenyl-4a,5-dimethyl-8-oxo-1,2,3,4,5,6,7,8a-octahydronaphthalene-2-carboxylic acid?
The canonical SMILES for (1R,2R,4aS,5R,8aR)-1-ethenyl-4a,5-dimethyl-8-oxo-1,2,3,4,5,6,7,8a-octahydronaphthalene-2-carboxylic acid is C=C[C@@H]1[C@H]2C(=O)CC[C@@H](C)[C@]2(C)CC[C@H]1C(=O)O.
What is the InChIKey of (1R,2R,4aS,5R,8aR)-1-ethenyl-4a,5-dimethyl-8-oxo-1,2,3,4,5,6,7,8a-octahydronaphthalene-2-carboxylic acid?
The InChIKey is CUILKBSTSGVMJR-LIIPTPMRSA-N. The full InChI is InChI=1S/C15H22O3/c1-4-10-11(14(17)18)7-8-15(3)9(2)5-6-12(16)13(10)15/h4,9-11,13H,1,5-8H2,2-3H3,(H,17,18)/t9-,10+,11-,13+,15+/m1/s1.
What are the key properties of (1R,2R,4aS,5R,8aR)-1-ethenyl-4a,5-dimethyl-8-oxo-1,2,3,4,5,6,7,8a-octahydronaphthalene-2-carboxylic acid?
(1R,2R,4aS,5R,8aR)-1-ethenyl-4a,5-dimethyl-8-oxo-1,2,3,4,5,6,7,8a-octahydronaphthalene-2-carboxylic acid has a molecular weight of 250.34 g/mol, XLogP of 2.90, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4aS,5R,8aR)-1-ethenyl-4a,5-dimethyl-8-oxo-1,2,3,4,5,6,7,8a-octahydronaphthalene-2-carboxylic acid is sourced from PubChem (CID 153487303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).