[[[(3R)-3-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]butyl]-tert-butyl-oxo-λ6-sulfanylidene]amino]-tert-butyl-dimethylsilane

C30H61NO2SSi2 — CID 58696816

About [[[(3R)-3-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]butyl]-tert-butyl-oxo-λ6-sulfanylidene]amino]-tert-butyl-dimethylsilane

[[[(3R)-3-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]butyl]-tert-butyl-oxo-λ6-sulfanylidene]amino]-tert-butyl-dimethylsilane (PubChem CID 58696816) has the molecular formula C30H61NO2SSi2 and a molecular weight of 556.06 g/mol. Its IUPAC name is [[[(3R)-3-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]butyl]-tert-butyl-oxo-λ6-sulfanylidene]amino]-tert-butyl-dimethylsilane.

Molecular Properties

• Compound Name: [[[(3R)-3-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]butyl]-tert-butyl-oxo-λ6-sulfanylidene]amino]-tert-butyl-dimethylsilane
• PubChem CID: 58696816
• Molecular Formula: C30H61NO2SSi2
• Molecular Weight: 556.06 g/mol
• Exact Mass: 555.40
• IUPAC Name: [[[(3R)-3-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]butyl]-tert-butyl-oxo-λ6-sulfanylidene]amino]-tert-butyl-dimethylsilane
• SMILES: CC[Si](CC)(CC)O[C@H]1CCC[C@]2(C)C([C@H](C)CC[S@](=O)(=N[Si](C)(C)C(C)(C)C)C(C)(C)C)=CC[C@@H]12
• InChI: InChI=1S/C30H61NO2SSi2/c1-14-36(15-2,16-3)33-27-18-17-22-30(11)25(19-20-26(27)30)24(4)21-23-34(32,28(5,6)7)31-35(12,13)29(8,9)10/h19,24,26-27H,14-18,20-23H2,1-13H3/t24-,26+,27+,30-,34-/m1/s1
• InChIKey: VVJYBDAHMFUDIT-SNEOGDSHSA-N
• XLogP: 9.81
• TPSA: 38.66 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.06
LogP ≤ 5	9.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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 [[[(3R)-3-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]butyl]-tert-butyl-oxo-λ6-sulfanylidene]amino]-tert-butyl-dimethylsilane?

The IUPAC name of [[[(3R)-3-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]butyl]-tert-butyl-oxo-λ6-sulfanylidene]amino]-tert-butyl-dimethylsilane (CID 58696816) is [[[(3R)-3-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]butyl]-tert-butyl-oxo-λ6-sulfanylidene]amino]-tert-butyl-dimethylsilane.

What is the SMILES notation for [[[(3R)-3-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]butyl]-tert-butyl-oxo-λ6-sulfanylidene]amino]-tert-butyl-dimethylsilane?

The canonical SMILES for [[[(3R)-3-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]butyl]-tert-butyl-oxo-λ6-sulfanylidene]amino]-tert-butyl-dimethylsilane is CC[Si](CC)(CC)O[C@H]1CCC[C@]2(C)C([C@H](C)CC[S@](=O)(=N[Si](C)(C)C(C)(C)C)C(C)(C)C)=CC[C@@H]12.

What is the InChIKey of [[[(3R)-3-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]butyl]-tert-butyl-oxo-λ6-sulfanylidene]amino]-tert-butyl-dimethylsilane?

The InChIKey is VVJYBDAHMFUDIT-SNEOGDSHSA-N. The full InChI is InChI=1S/C30H61NO2SSi2/c1-14-36(15-2,16-3)33-27-18-17-22-30(11)25(19-20-26(27)30)24(4)21-23-34(32,28(5,6)7)31-35(12,13)29(8,9)10/h19,24,26-27H,14-18,20-23H2,1-13H3/t24-,26+,27+,30-,34-/m1/s1.

What are the key properties of [[[(3R)-3-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]butyl]-tert-butyl-oxo-λ6-sulfanylidene]amino]-tert-butyl-dimethylsilane?

[[[(3R)-3-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]butyl]-tert-butyl-oxo-λ6-sulfanylidene]amino]-tert-butyl-dimethylsilane has a molecular weight of 556.06 g/mol, XLogP of 9.81, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [[[(3R)-3-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]butyl]-tert-butyl-oxo-λ6-sulfanylidene]amino]-tert-butyl-dimethylsilane is sourced from PubChem (CID 58696816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).