1-[(3S,3aS,6R,9aR)-3a,6-dimethyl-1,2,3,4,5,5a,6,9,9a,9b-decahydrocyclopenta[a]naphthalen-3-yl]ethanone;ethane;molecular hydrogen

C19H36O — CID 171642518

About 1-[(3S,3aS,6R,9aR)-3a,6-dimethyl-1,2,3,4,5,5a,6,9,9a,9b-decahydrocyclopenta[a]naphthalen-3-yl]ethanone;ethane;molecular hydrogen

1-[(3S,3aS,6R,9aR)-3a,6-dimethyl-1,2,3,4,5,5a,6,9,9a,9b-decahydrocyclopenta[a]naphthalen-3-yl]ethanone;ethane;molecular hydrogen (PubChem CID 171642518) has the molecular formula C19H36O and a molecular weight of 280.50 g/mol. Its IUPAC name is 1-[(3S,3aS,6R,9aR)-3a,6-dimethyl-1,2,3,4,5,5a,6,9,9a,9b-decahydrocyclopenta[a]naphthalen-3-yl]ethanone;ethane;molecular hydrogen.

Molecular Properties

• Compound Name: 1-[(3S,3aS,6R,9aR)-3a,6-dimethyl-1,2,3,4,5,5a,6,9,9a,9b-decahydrocyclopenta[a]naphthalen-3-yl]ethanone;ethane;molecular hydrogen
• PubChem CID: 171642518
• Molecular Formula: C19H36O
• Molecular Weight: 280.50 g/mol
• Exact Mass: 280.28
• IUPAC Name: 1-[(3S,3aS,6R,9aR)-3a,6-dimethyl-1,2,3,4,5,5a,6,9,9a,9b-decahydrocyclopenta[a]naphthalen-3-yl]ethanone;ethane;molecular hydrogen
• SMILES: CC.CC(=O)[C@H]1CCC2[C@@H]3CC=C[C@@H](C)C3CC[C@@]21C.[H][H].[H][H]
• InChI: InChI=1S/C17H26O.C2H6.2H2/c1-11-5-4-6-14-13(11)9-10-17(3)15(12(2)18)7-8-16(14)17;1-2;;/h4-5,11,13-16H,6-10H2,1-3H3;1-2H3;2*1H/t11-,13?,14-,15-,16?,17-;;;/m1.../s1
• InChIKey: PGCNJAHPRXOMMG-PDRQAZTASA-N
• XLogP: 5.75
• TPSA: 17.07 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 1
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	280.50
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,3aS,6R,9aR)-3a,6-dimethyl-1,2,3,4,5,5a,6,9,9a,9b-decahydrocyclopenta[a]naphthalen-3-yl]ethanone;ethane;molecular hydrogen?

The IUPAC name of 1-[(3S,3aS,6R,9aR)-3a,6-dimethyl-1,2,3,4,5,5a,6,9,9a,9b-decahydrocyclopenta[a]naphthalen-3-yl]ethanone;ethane;molecular hydrogen (CID 171642518) is 1-[(3S,3aS,6R,9aR)-3a,6-dimethyl-1,2,3,4,5,5a,6,9,9a,9b-decahydrocyclopenta[a]naphthalen-3-yl]ethanone;ethane;molecular hydrogen.

What is the SMILES notation for 1-[(3S,3aS,6R,9aR)-3a,6-dimethyl-1,2,3,4,5,5a,6,9,9a,9b-decahydrocyclopenta[a]naphthalen-3-yl]ethanone;ethane;molecular hydrogen?

The canonical SMILES for 1-[(3S,3aS,6R,9aR)-3a,6-dimethyl-1,2,3,4,5,5a,6,9,9a,9b-decahydrocyclopenta[a]naphthalen-3-yl]ethanone;ethane;molecular hydrogen is CC.CC(=O)[C@H]1CCC2[C@@H]3CC=C[C@@H](C)C3CC[C@@]21C.[H][H].[H][H].

What is the InChIKey of 1-[(3S,3aS,6R,9aR)-3a,6-dimethyl-1,2,3,4,5,5a,6,9,9a,9b-decahydrocyclopenta[a]naphthalen-3-yl]ethanone;ethane;molecular hydrogen?

The InChIKey is PGCNJAHPRXOMMG-PDRQAZTASA-N. The full InChI is InChI=1S/C17H26O.C2H6.2H2/c1-11-5-4-6-14-13(11)9-10-17(3)15(12(2)18)7-8-16(14)17;1-2;;/h4-5,11,13-16H,6-10H2,1-3H3;1-2H3;2*1H/t11-,13?,14-,15-,16?,17-;;;/m1.../s1.

What are the key properties of 1-[(3S,3aS,6R,9aR)-3a,6-dimethyl-1,2,3,4,5,5a,6,9,9a,9b-decahydrocyclopenta[a]naphthalen-3-yl]ethanone;ethane;molecular hydrogen?

1-[(3S,3aS,6R,9aR)-3a,6-dimethyl-1,2,3,4,5,5a,6,9,9a,9b-decahydrocyclopenta[a]naphthalen-3-yl]ethanone;ethane;molecular hydrogen has a molecular weight of 280.50 g/mol, XLogP of 5.75, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S,3aS,6R,9aR)-3a,6-dimethyl-1,2,3,4,5,5a,6,9,9a,9b-decahydrocyclopenta[a]naphthalen-3-yl]ethanone;ethane;molecular hydrogen is sourced from PubChem (CID 171642518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).