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

C24H46O2Si — CID 101049806

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

(1Z,3S,12R,13S,15R)-13-[tert-butyl(dimethyl)silyl]oxy-15-propan-2-ylbicyclo[10.2.1]pentadec-1-en-3-ol (PubChem CID 101049806) has the molecular formula C24H46O2Si and a molecular weight of 394.72 g/mol. Its IUPAC name is (1Z,3S,12R,13S,15R)-13-[tert-butyl(dimethyl)silyl]oxy-15-propan-2-ylbicyclo[10.2.1]pentadec-1-en-3-ol.

Molecular Properties

• Compound Name: (1Z,3S,12R,13S,15R)-13-[tert-butyl(dimethyl)silyl]oxy-15-propan-2-ylbicyclo[10.2.1]pentadec-1-en-3-ol
• PubChem CID: 101049806
• Molecular Formula: C24H46O2Si
• Molecular Weight: 394.72 g/mol
• Exact Mass: 394.33
• IUPAC Name: (1Z,3S,12R,13S,15R)-13-[tert-butyl(dimethyl)silyl]oxy-15-propan-2-ylbicyclo[10.2.1]pentadec-1-en-3-ol
• SMILES: CC(C)[C@H]1/C2=C\[C@@H](O)CCCCCCCC[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C2
• InChI: InChI=1S/C24H46O2Si/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/h16,18,20-23,25H,8-15,17H2,1-7H3/b19-16-/t20-,21-,22-,23-/m0/s1
• InChIKey: MHFKIGWAWDGVOQ-XOVXKXCNSA-N
• XLogP: 7.09
• TPSA: 29.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	394.72
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	1
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 (1Z,3S,12R,13S,15R)-13-[tert-butyl(dimethyl)silyl]oxy-15-propan-2-ylbicyclo[10.2.1]pentadec-1-en-3-ol?

The IUPAC name of (1Z,3S,12R,13S,15R)-13-[tert-butyl(dimethyl)silyl]oxy-15-propan-2-ylbicyclo[10.2.1]pentadec-1-en-3-ol (CID 101049806) is (1Z,3S,12R,13S,15R)-13-[tert-butyl(dimethyl)silyl]oxy-15-propan-2-ylbicyclo[10.2.1]pentadec-1-en-3-ol.

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

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

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

The InChIKey is MHFKIGWAWDGVOQ-XOVXKXCNSA-N. The full InChI is InChI=1S/C24H46O2Si/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/h16,18,20-23,25H,8-15,17H2,1-7H3/b19-16-/t20-,21-,22-,23-/m0/s1.

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

(1Z,3S,12R,13S,15R)-13-[tert-butyl(dimethyl)silyl]oxy-15-propan-2-ylbicyclo[10.2.1]pentadec-1-en-3-ol has a molecular weight of 394.72 g/mol, XLogP of 7.09, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (1Z,3S,12R,13S,15R)-13-[tert-butyl(dimethyl)silyl]oxy-15-propan-2-ylbicyclo[10.2.1]pentadec-1-en-3-ol is sourced from PubChem (CID 101049806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).