(12R,13R,15R)-13-[tert-butyl(dimethyl)silyl]oxy-15-propan-2-ylbicyclo[10.2.1]pentadec-1(14)-en-3-one

C24H44O2Si — CID 11372788

About (12R,13R,15R)-13-[tert-butyl(dimethyl)silyl]oxy-15-propan-2-ylbicyclo[10.2.1]pentadec-1(14)-en-3-one

(12R,13R,15R)-13-[tert-butyl(dimethyl)silyl]oxy-15-propan-2-ylbicyclo[10.2.1]pentadec-1(14)-en-3-one (PubChem CID 11372788) has the molecular formula C24H44O2Si and a molecular weight of 392.70 g/mol. Its IUPAC name is (12R,13R,15R)-13-[tert-butyl(dimethyl)silyl]oxy-15-propan-2-ylbicyclo[10.2.1]pentadec-1(14)-en-3-one.

Molecular Properties

• Compound Name: (12R,13R,15R)-13-[tert-butyl(dimethyl)silyl]oxy-15-propan-2-ylbicyclo[10.2.1]pentadec-1(14)-en-3-one
• PubChem CID: 11372788
• Molecular Formula: C24H44O2Si
• Molecular Weight: 392.70 g/mol
• Exact Mass: 392.31
• IUPAC Name: (12R,13R,15R)-13-[tert-butyl(dimethyl)silyl]oxy-15-propan-2-ylbicyclo[10.2.1]pentadec-1(14)-en-3-one
• SMILES: CC(C)[C@H]1C2=C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CCCCCCCCC(=O)C2
• InChI: InChI=1S/C24H44O2Si/c1-18(2)23-19-16-20(25)14-12-10-8-9-11-13-15-21(23)22(17-19)26-27(6,7)24(3,4)5/h17-18,21-23H,8-16H2,1-7H3/t21-,22-,23-/m0/s1
• InChIKey: OTUYJCWLCVIUIX-VABKMULXSA-N
• XLogP: 7.30
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	392.70
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (12R,13R,15R)-13-[tert-butyl(dimethyl)silyl]oxy-15-propan-2-ylbicyclo[10.2.1]pentadec-1(14)-en-3-one?

The IUPAC name of (12R,13R,15R)-13-[tert-butyl(dimethyl)silyl]oxy-15-propan-2-ylbicyclo[10.2.1]pentadec-1(14)-en-3-one (CID 11372788) is (12R,13R,15R)-13-[tert-butyl(dimethyl)silyl]oxy-15-propan-2-ylbicyclo[10.2.1]pentadec-1(14)-en-3-one.

What is the SMILES notation for (12R,13R,15R)-13-[tert-butyl(dimethyl)silyl]oxy-15-propan-2-ylbicyclo[10.2.1]pentadec-1(14)-en-3-one?

The canonical SMILES for (12R,13R,15R)-13-[tert-butyl(dimethyl)silyl]oxy-15-propan-2-ylbicyclo[10.2.1]pentadec-1(14)-en-3-one is CC(C)[C@H]1C2=C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CCCCCCCCC(=O)C2.

What is the InChIKey of (12R,13R,15R)-13-[tert-butyl(dimethyl)silyl]oxy-15-propan-2-ylbicyclo[10.2.1]pentadec-1(14)-en-3-one?

The InChIKey is OTUYJCWLCVIUIX-VABKMULXSA-N. The full InChI is InChI=1S/C24H44O2Si/c1-18(2)23-19-16-20(25)14-12-10-8-9-11-13-15-21(23)22(17-19)26-27(6,7)24(3,4)5/h17-18,21-23H,8-16H2,1-7H3/t21-,22-,23-/m0/s1.

What are the key properties of (12R,13R,15R)-13-[tert-butyl(dimethyl)silyl]oxy-15-propan-2-ylbicyclo[10.2.1]pentadec-1(14)-en-3-one?

(12R,13R,15R)-13-[tert-butyl(dimethyl)silyl]oxy-15-propan-2-ylbicyclo[10.2.1]pentadec-1(14)-en-3-one has a molecular weight of 392.70 g/mol, XLogP of 7.30, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (12R,13R,15R)-13-[tert-butyl(dimethyl)silyl]oxy-15-propan-2-ylbicyclo[10.2.1]pentadec-1(14)-en-3-one is sourced from PubChem (CID 11372788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).