(3aR,5aR,7S,9aS,9bR)-7-[tert-butyl(dimethyl)silyl]oxy-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-3-one

C23H42O2Si — CID 155935116

About (3aR,5aR,7S,9aS,9bR)-7-[tert-butyl(dimethyl)silyl]oxy-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-3-one

(3aR,5aR,7S,9aS,9bR)-7-[tert-butyl(dimethyl)silyl]oxy-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-3-one (PubChem CID 155935116) has the molecular formula C23H42O2Si and a molecular weight of 378.67 g/mol. Its IUPAC name is (3aR,5aR,7S,9aS,9bR)-7-[tert-butyl(dimethyl)silyl]oxy-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-3-one.

Molecular Properties

• Compound Name: (3aR,5aR,7S,9aS,9bR)-7-[tert-butyl(dimethyl)silyl]oxy-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-3-one
• PubChem CID: 155935116
• Molecular Formula: C23H42O2Si
• Molecular Weight: 378.67 g/mol
• Exact Mass: 378.30
• IUPAC Name: (3aR,5aR,7S,9aS,9bR)-7-[tert-butyl(dimethyl)silyl]oxy-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-3-one
• SMILES: CC1(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]2(C)[C@H]3CCC(=O)[C@]3(C)CC[C@@H]12
• InChI: InChI=1S/C23H42O2Si/c1-20(2,3)26(8,9)25-19-13-15-22(6)16(21(19,4)5)12-14-23(7)17(22)10-11-18(23)24/h16-17,19H,10-15H2,1-9H3/t16-,17+,19-,22-,23+/m0/s1
• InChIKey: XSBADFLLANGZBS-IGGQLTPSSA-N
• XLogP: 6.60
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	378.67
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3aR,5aR,7S,9aS,9bR)-7-[tert-butyl(dimethyl)silyl]oxy-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-3-one?

The IUPAC name of (3aR,5aR,7S,9aS,9bR)-7-[tert-butyl(dimethyl)silyl]oxy-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-3-one (CID 155935116) is (3aR,5aR,7S,9aS,9bR)-7-[tert-butyl(dimethyl)silyl]oxy-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-3-one.

What is the SMILES notation for (3aR,5aR,7S,9aS,9bR)-7-[tert-butyl(dimethyl)silyl]oxy-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-3-one?

The canonical SMILES for (3aR,5aR,7S,9aS,9bR)-7-[tert-butyl(dimethyl)silyl]oxy-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-3-one is CC1(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]2(C)[C@H]3CCC(=O)[C@]3(C)CC[C@@H]12.

What is the InChIKey of (3aR,5aR,7S,9aS,9bR)-7-[tert-butyl(dimethyl)silyl]oxy-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-3-one?

The InChIKey is XSBADFLLANGZBS-IGGQLTPSSA-N. The full InChI is InChI=1S/C23H42O2Si/c1-20(2,3)26(8,9)25-19-13-15-22(6)16(21(19,4)5)12-14-23(7)17(22)10-11-18(23)24/h16-17,19H,10-15H2,1-9H3/t16-,17+,19-,22-,23+/m0/s1.

What are the key properties of (3aR,5aR,7S,9aS,9bR)-7-[tert-butyl(dimethyl)silyl]oxy-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-3-one?

(3aR,5aR,7S,9aS,9bR)-7-[tert-butyl(dimethyl)silyl]oxy-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-3-one has a molecular weight of 378.67 g/mol, XLogP of 6.60, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,5aR,7S,9aS,9bR)-7-[tert-butyl(dimethyl)silyl]oxy-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-3-one is sourced from PubChem (CID 155935116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).