[6a-[(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-yl]oxy-tert-butyl-dimethylsilane

C30H60O2Si2 — CID 57012651

About [6a-[(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-yl]oxy-tert-butyl-dimethylsilane

[6a-[(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 57012651) has the molecular formula C30H60O2Si2 and a molecular weight of 508.98 g/mol. Its IUPAC name is [6a-[(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

• Compound Name: [6a-[(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-yl]oxy-tert-butyl-dimethylsilane
• PubChem CID: 57012651
• Molecular Formula: C30H60O2Si2
• Molecular Weight: 508.98 g/mol
• Exact Mass: 508.41
• IUPAC Name: [6a-[(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-yl]oxy-tert-butyl-dimethylsilane
• SMILES: CCCC[C@H](C)C[C@@H](C=CC12CCCC1CC(O[Si](C)(C)C(C)(C)C)C2)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C30H60O2Si2/c1-13-14-16-24(2)21-26(31-33(9,10)28(3,4)5)18-20-30-19-15-17-25(30)22-27(23-30)32-34(11,12)29(6,7)8/h18,20,24-27H,13-17,19,21-23H2,1-12H3/t24-,25?,26+,27?,30?/m0/s1
• InChIKey: VXGKBESGFGRUJB-PEEGZBNKSA-N
• XLogP: 10.12
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.98
LogP ≤ 5	10.12
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 [6a-[(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-yl]oxy-tert-butyl-dimethylsilane?

The IUPAC name of [6a-[(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-yl]oxy-tert-butyl-dimethylsilane (CID 57012651) is [6a-[(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-yl]oxy-tert-butyl-dimethylsilane.

What is the SMILES notation for [6a-[(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-yl]oxy-tert-butyl-dimethylsilane?

The canonical SMILES for [6a-[(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-yl]oxy-tert-butyl-dimethylsilane is CCCC[C@H](C)C[C@@H](C=CC12CCCC1CC(O[Si](C)(C)C(C)(C)C)C2)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of [6a-[(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-yl]oxy-tert-butyl-dimethylsilane?

The InChIKey is VXGKBESGFGRUJB-PEEGZBNKSA-N. The full InChI is InChI=1S/C30H60O2Si2/c1-13-14-16-24(2)21-26(31-33(9,10)28(3,4)5)18-20-30-19-15-17-25(30)22-27(23-30)32-34(11,12)29(6,7)8/h18,20,24-27H,13-17,19,21-23H2,1-12H3/t24-,25?,26+,27?,30?/m0/s1.

What are the key properties of [6a-[(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-yl]oxy-tert-butyl-dimethylsilane?

[6a-[(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 508.98 g/mol, XLogP of 10.12, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [6a-[(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 57012651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).