[(1S,4R,4aR,8aR)-4-hydroxy-4-methyl-2,3,4a,5,6,7,8,8a-octahydro-1H-naphthalen-1-yl] acetate

C13H22O3 — CID 101254787

IUPAC[(1S,4R,4aR,8aR)-4-hydroxy-4-methyl-2,3,4a,5,6,7,8,8a-octahydro-1H-naphthalen-1-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@@](C)(O)[C@@H]2CCCC[C@@H]12
InChIInChI=1S/C13H22O3/c1-9(14)16-12-7-8-13(2,15)11-6-4-3-5-10(11)12/h10-12,15H,3-8H2,1-2H3/t10-,11-,12+,13-/m1/s1
InChIKeyYZWMZZFELMIAON-FVCCEPFGSA-N
MW226.32 g/mol
LogP2.27
Rot. Bonds1

About [(1S,4R,4aR,8aR)-4-hydroxy-4-methyl-2,3,4a,5,6,7,8,8a-octahydro-1H-naphthalen-1-yl] acetate

[(1S,4R,4aR,8aR)-4-hydroxy-4-methyl-2,3,4a,5,6,7,8,8a-octahydro-1H-naphthalen-1-yl] acetate (PubChem CID 101254787) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is [(1S,4R,4aR,8aR)-4-hydroxy-4-methyl-2,3,4a,5,6,7,8,8a-octahydro-1H-naphthalen-1-yl] acetate.

Molecular Properties

Compound Name[(1S,4R,4aR,8aR)-4-hydroxy-4-methyl-2,3,4a,5,6,7,8,8a-octahydro-1H-naphthalen-1-yl] acetate
PubChem CID101254787
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name[(1S,4R,4aR,8aR)-4-hydroxy-4-methyl-2,3,4a,5,6,7,8,8a-octahydro-1H-naphthalen-1-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@@](C)(O)[C@@H]2CCCC[C@@H]12
InChIInChI=1S/C13H22O3/c1-9(14)16-12-7-8-13(2,15)11-6-4-3-5-10(11)12/h10-12,15H,3-8H2,1-2H3/t10-,11-,12+,13-/m1/s1
InChIKeyYZWMZZFELMIAON-FVCCEPFGSA-N
XLogP2.27
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] acetate
CID 66824801
(1R,4S,4aR,8aR)-4-chloro-1-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-ol
CID 101254788
[(1R,4aR,8aR)-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-naphthalen-1-yl] acetate
CID 101254785
[(4R,4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-4-yl] acetate
CID 11879366
[(1R)-2-methoxycyclohexyl] acetate
CID 54050527
[(1R,2R)-2-methylcyclohexyl] acetate
CID 12705473
[(1S,2R,6R)-6-methyl-2-bicyclo[4.1.0]heptanyl] acetate
CID 11126665
(1R,5R)-1,5-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-ol
CID 67375196
methyl (1R,2R,6S,7R,8S)-8-hydroxy-8-methyltricyclo[5.3.0.02,6]decane-1-carboxylate
CID 102159304
[(1S,2S)-2-methylcyclopentyl] acetate
CID 22212873
[(4aR,8aS)-5,5-dimethyl-2,3,4,4a,6,7,8,8a-octahydro-1H-naphthalen-1-yl] butanoate
CID 18604130
[(5R,7R,8S,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate
CID 99571892

Frequently Asked Questions

What is the IUPAC name of [(1S,4R,4aR,8aR)-4-hydroxy-4-methyl-2,3,4a,5,6,7,8,8a-octahydro-1H-naphthalen-1-yl] acetate?
The IUPAC name of [(1S,4R,4aR,8aR)-4-hydroxy-4-methyl-2,3,4a,5,6,7,8,8a-octahydro-1H-naphthalen-1-yl] acetate (CID 101254787) is [(1S,4R,4aR,8aR)-4-hydroxy-4-methyl-2,3,4a,5,6,7,8,8a-octahydro-1H-naphthalen-1-yl] acetate.
What is the SMILES notation for [(1S,4R,4aR,8aR)-4-hydroxy-4-methyl-2,3,4a,5,6,7,8,8a-octahydro-1H-naphthalen-1-yl] acetate?
The canonical SMILES for [(1S,4R,4aR,8aR)-4-hydroxy-4-methyl-2,3,4a,5,6,7,8,8a-octahydro-1H-naphthalen-1-yl] acetate is CC(=O)O[C@H]1CC[C@@](C)(O)[C@@H]2CCCC[C@@H]12.
What is the InChIKey of [(1S,4R,4aR,8aR)-4-hydroxy-4-methyl-2,3,4a,5,6,7,8,8a-octahydro-1H-naphthalen-1-yl] acetate?
The InChIKey is YZWMZZFELMIAON-FVCCEPFGSA-N. The full InChI is InChI=1S/C13H22O3/c1-9(14)16-12-7-8-13(2,15)11-6-4-3-5-10(11)12/h10-12,15H,3-8H2,1-2H3/t10-,11-,12+,13-/m1/s1.
What are the key properties of [(1S,4R,4aR,8aR)-4-hydroxy-4-methyl-2,3,4a,5,6,7,8,8a-octahydro-1H-naphthalen-1-yl] acetate?
[(1S,4R,4aR,8aR)-4-hydroxy-4-methyl-2,3,4a,5,6,7,8,8a-octahydro-1H-naphthalen-1-yl] acetate has a molecular weight of 226.32 g/mol, XLogP of 2.27, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R,4aR,8aR)-4-hydroxy-4-methyl-2,3,4a,5,6,7,8,8a-octahydro-1H-naphthalen-1-yl] acetate is sourced from PubChem (CID 101254787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).