[(1S,3R,4aR,7S,8S,8aS)-8-formyl-3,7-dimethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl] (2S)-2-methylbutanoate

C18H28O3 — CID 10780005

IUPAC[(1S,3R,4aR,7S,8S,8aS)-8-formyl-3,7-dimethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl] (2S)-2-methylbutanoate
SMILESCC[C@H](C)C(=O)O[C@H]1C[C@H](C)C[C@@H]2C=C[C@H](C)[C@H](C=O)[C@@H]12
InChIInChI=1S/C18H28O3/c1-5-12(3)18(20)21-16-9-11(2)8-14-7-6-13(4)15(10-19)17(14)16/h6-7,10-17H,5,8-9H2,1-4H3/t11-,12+,13+,14+,15+,16+,17+/m1/s1
InChIKeyMZTOITDKJIMDOA-NBCJBSOISA-N
MW292.42 g/mol
LogP3.63
Rot. Bonds4

About [(1S,3R,4aR,7S,8S,8aS)-8-formyl-3,7-dimethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl] (2S)-2-methylbutanoate

[(1S,3R,4aR,7S,8S,8aS)-8-formyl-3,7-dimethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl] (2S)-2-methylbutanoate (PubChem CID 10780005) has the molecular formula C18H28O3 and a molecular weight of 292.42 g/mol. Its IUPAC name is [(1S,3R,4aR,7S,8S,8aS)-8-formyl-3,7-dimethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl] (2S)-2-methylbutanoate.

Molecular Properties

Compound Name[(1S,3R,4aR,7S,8S,8aS)-8-formyl-3,7-dimethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl] (2S)-2-methylbutanoate
PubChem CID10780005
Molecular FormulaC18H28O3
Molecular Weight292.42 g/mol
Exact Mass292.20
IUPAC Name[(1S,3R,4aR,7S,8S,8aS)-8-formyl-3,7-dimethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl] (2S)-2-methylbutanoate
SMILESCC[C@H](C)C(=O)O[C@H]1C[C@H](C)C[C@@H]2C=C[C@H](C)[C@H](C=O)[C@@H]12
InChIInChI=1S/C18H28O3/c1-5-12(3)18(20)21-16-9-11(2)8-14-7-6-13(4)15(10-19)17(14)16/h6-7,10-17H,5,8-9H2,1-4H3/t11-,12+,13+,14+,15+,16+,17+/m1/s1
InChIKeyMZTOITDKJIMDOA-NBCJBSOISA-N
XLogP3.63
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(1S,3R,4aR,7S,8S,8aS)-8-formyl-3,7-dimethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl] (2S)-2-methylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,3R,4aR,7S,8S,8aS)-8-formyl-3,7-dimethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl] (2S)-2-methylbutanoate?
The IUPAC name of [(1S,3R,4aR,7S,8S,8aS)-8-formyl-3,7-dimethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl] (2S)-2-methylbutanoate (CID 10780005) is [(1S,3R,4aR,7S,8S,8aS)-8-formyl-3,7-dimethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl] (2S)-2-methylbutanoate.
What is the SMILES notation for [(1S,3R,4aR,7S,8S,8aS)-8-formyl-3,7-dimethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl] (2S)-2-methylbutanoate?
The canonical SMILES for [(1S,3R,4aR,7S,8S,8aS)-8-formyl-3,7-dimethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl] (2S)-2-methylbutanoate is CC[C@H](C)C(=O)O[C@H]1C[C@H](C)C[C@@H]2C=C[C@H](C)[C@H](C=O)[C@@H]12.
What is the InChIKey of [(1S,3R,4aR,7S,8S,8aS)-8-formyl-3,7-dimethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl] (2S)-2-methylbutanoate?
The InChIKey is MZTOITDKJIMDOA-NBCJBSOISA-N. The full InChI is InChI=1S/C18H28O3/c1-5-12(3)18(20)21-16-9-11(2)8-14-7-6-13(4)15(10-19)17(14)16/h6-7,10-17H,5,8-9H2,1-4H3/t11-,12+,13+,14+,15+,16+,17+/m1/s1.
What are the key properties of [(1S,3R,4aR,7S,8S,8aS)-8-formyl-3,7-dimethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl] (2S)-2-methylbutanoate?
[(1S,3R,4aR,7S,8S,8aS)-8-formyl-3,7-dimethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl] (2S)-2-methylbutanoate has a molecular weight of 292.42 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,4aR,7S,8S,8aS)-8-formyl-3,7-dimethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl] (2S)-2-methylbutanoate is sourced from PubChem (CID 10780005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).