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

C22H36O3Si — CID 11132573

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

(5aS,6S,9aR,9bR)-4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-8,9a-dimethyl-2,3,5,5a,6,9b-hexahydro-1H-cyclopenta[a]naphthalen-9-one (PubChem CID 11132573) has the molecular formula C22H36O3Si and a molecular weight of 376.61 g/mol. Its IUPAC name is (5aS,6S,9aR,9bR)-4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-8,9a-dimethyl-2,3,5,5a,6,9b-hexahydro-1H-cyclopenta[a]naphthalen-9-one.

Molecular Properties

• Compound Name: (5aS,6S,9aR,9bR)-4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-8,9a-dimethyl-2,3,5,5a,6,9b-hexahydro-1H-cyclopenta[a]naphthalen-9-one
• PubChem CID: 11132573
• Molecular Formula: C22H36O3Si
• Molecular Weight: 376.61 g/mol
• Exact Mass: 376.24
• IUPAC Name: (5aS,6S,9aR,9bR)-4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-8,9a-dimethyl-2,3,5,5a,6,9b-hexahydro-1H-cyclopenta[a]naphthalen-9-one
• SMILES: CO[C@H]1C=C(C)C(=O)[C@]2(C)[C@@H]3CCCC3=C(O[Si](C)(C)C(C)(C)C)C[C@H]12
• InChI: InChI=1S/C22H36O3Si/c1-14-12-19(24-6)17-13-18(25-26(7,8)21(2,3)4)15-10-9-11-16(15)22(17,5)20(14)23/h12,16-17,19H,9-11,13H2,1-8H3/t16-,17-,19+,22-/m1/s1
• InChIKey: ACZQCPDPCMQYPX-KZFRKFNSSA-N
• XLogP: 5.63
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	376.61
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (5aS,6S,9aR,9bR)-4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-8,9a-dimethyl-2,3,5,5a,6,9b-hexahydro-1H-cyclopenta[a]naphthalen-9-one (CID 11132573) is (5aS,6S,9aR,9bR)-4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-8,9a-dimethyl-2,3,5,5a,6,9b-hexahydro-1H-cyclopenta[a]naphthalen-9-one.

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

The canonical SMILES for (5aS,6S,9aR,9bR)-4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-8,9a-dimethyl-2,3,5,5a,6,9b-hexahydro-1H-cyclopenta[a]naphthalen-9-one is CO[C@H]1C=C(C)C(=O)[C@]2(C)[C@@H]3CCCC3=C(O[Si](C)(C)C(C)(C)C)C[C@H]12.

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

The InChIKey is ACZQCPDPCMQYPX-KZFRKFNSSA-N. The full InChI is InChI=1S/C22H36O3Si/c1-14-12-19(24-6)17-13-18(25-26(7,8)21(2,3)4)15-10-9-11-16(15)22(17,5)20(14)23/h12,16-17,19H,9-11,13H2,1-8H3/t16-,17-,19+,22-/m1/s1.

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

(5aS,6S,9aR,9bR)-4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-8,9a-dimethyl-2,3,5,5a,6,9b-hexahydro-1H-cyclopenta[a]naphthalen-9-one has a molecular weight of 376.61 g/mol, XLogP of 5.63, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (5aS,6S,9aR,9bR)-4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-8,9a-dimethyl-2,3,5,5a,6,9b-hexahydro-1H-cyclopenta[a]naphthalen-9-one is sourced from PubChem (CID 11132573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).