(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

C15H22O4 — CID 153487304

IUPAC(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
SMILESC=C[C@@H]1[C@H]2C(=O)[C@H](O)C[C@@H](C)[C@]2(C)CC[C@H]1C(=O)O
InChIInChI=1S/C15H22O4/c1-4-9-10(14(18)19)5-6-15(3)8(2)7-11(16)13(17)12(9)15/h4,8-12,16H,1,5-7H2,2-3H3,(H,18,19)/t8-,9+,10-,11-,12+,15+/m1/s1
InChIKeyYGIKAXPJWQOLNR-PAFNWGCTSA-N
MW266.34 g/mol
LogP1.88
Rot. Bonds2

About (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

(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 (PubChem CID 153487304) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID153487304
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name(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
SMILESC=C[C@@H]1[C@H]2C(=O)[C@H](O)C[C@@H](C)[C@]2(C)CC[C@H]1C(=O)O
InChIInChI=1S/C15H22O4/c1-4-9-10(14(18)19)5-6-15(3)8(2)7-11(16)13(17)12(9)15/h4,8-12,16H,1,5-7H2,2-3H3,(H,18,19)/t8-,9+,10-,11-,12+,15+/m1/s1
InChIKeyYGIKAXPJWQOLNR-PAFNWGCTSA-N
XLogP1.88
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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,8aR)-1-ethenyl-4a,5-dimethyl-8-oxo-1,2,3,4,5,6,7,8a-octahydronaphthalene-2-carboxylic acid
CID 153487303
(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
(3S,7S,7aR)-3-ethenyl-7,7a-dimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 11679968
cis-(1R,2S)-2-ethenylcyclobutane-1-carboxylic acid
CID 12721336
(4S)-2-hydroxy-4,5,5-trimethylcyclohexan-1-one
CID 123845260
methyl (1S,3S,5S,6S)-6-fluoro-3-hydroxy-2-oxobicyclo[3.1.0]hexane-6-carboxylate
CID 131059386
(2S,4R,4aS,7R,8R,8aR)-8-[(E)-2-(furan-3-yl)ethenyl]-2,4,4a,7-tetramethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one
CID 158597614
2-[(1R,2S,3S)-2-ethenyl-3-methylcyclopentyl]prop-2-enoic acid
CID 102585587
3-amino-2,3-dimethylcyclopentane-1-carboxylic acid
CID 45122086
(2R)-cyclobutane-1,2-dicarboxylic acid
CID 135193426
(2S,4R,4aS,8S)-7-acetyl-2,4,4a,8-tetramethyl-8-propyl-3,4,5,6,7,8a-hexahydro-2H-naphthalen-1-one
CID 143111685

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C[C@@H]1[C@H]2C(=O)[C@H](O)C[C@@H](C)[C@]2(C)CC[C@H]1C(=O)O.
What is the InChIKey of (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?
The InChIKey is YGIKAXPJWQOLNR-PAFNWGCTSA-N. The full InChI is InChI=1S/C15H22O4/c1-4-9-10(14(18)19)5-6-15(3)8(2)7-11(16)13(17)12(9)15/h4,8-12,16H,1,5-7H2,2-3H3,(H,18,19)/t8-,9+,10-,11-,12+,15+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 266.34 g/mol, XLogP of 1.88, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 153487304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).