[[[(3R)-3-[(1R,3aR,4S,7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-1,1-difluorobutyl]-oxo-phenyl-λ6-sulfanylidene]amino]-tert-butyl-dimethylsilane

C32H57F2NO2SSi2 — CID 146029336

IUPAC[[[(3R)-3-[(1R,3aR,4S,7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-1,1-difluorobutyl]-oxo-phenyl-λ6-sulfanylidene]amino]-tert-butyl-dimethylsilane
SMILESCC[Si](CC)(CC)O[C@H]1CCC[C@]2(C)[C@@H]([C@H](C)CC(F)(F)[S@](=O)(=N[Si](C)(C)C(C)(C)C)c3ccccc3)CC[C@@H]12
InChIInChI=1S/C32H57F2NO2SSi2/c1-11-40(12-2,13-3)37-29-20-17-23-31(8)27(21-22-28(29)31)25(4)24-32(33,34)38(36,26-18-15-14-16-19-26)35-39(9,10)30(5,6)7/h14-16,18-19,25,27-29H,11-13,17,20-24H2,1-10H3/t25-,27-,28+,29+,31-,38+/m1/s1
InChIKeyLVWPXVUNQJMXHK-HOUQAJEESA-N
MW614.05 g/mol
LogP10.74
Rot. Bonds11

About [[[(3R)-3-[(1R,3aR,4S,7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-1,1-difluorobutyl]-oxo-phenyl-λ6-sulfanylidene]amino]-tert-butyl-dimethylsilane

[[[(3R)-3-[(1R,3aR,4S,7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-1,1-difluorobutyl]-oxo-phenyl-λ6-sulfanylidene]amino]-tert-butyl-dimethylsilane (PubChem CID 146029336) has the molecular formula C32H57F2NO2SSi2 and a molecular weight of 614.05 g/mol. Its IUPAC name is [[[(3R)-3-[(1R,3aR,4S,7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-1,1-difluorobutyl]-oxo-phenyl-λ6-sulfanylidene]amino]-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[[[(3R)-3-[(1R,3aR,4S,7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-1,1-difluorobutyl]-oxo-phenyl-λ6-sulfanylidene]amino]-tert-butyl-dimethylsilane
PubChem CID146029336
Molecular FormulaC32H57F2NO2SSi2
Molecular Weight614.05 g/mol
Exact Mass613.36
IUPAC Name[[[(3R)-3-[(1R,3aR,4S,7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-1,1-difluorobutyl]-oxo-phenyl-λ6-sulfanylidene]amino]-tert-butyl-dimethylsilane
SMILESCC[Si](CC)(CC)O[C@H]1CCC[C@]2(C)[C@@H]([C@H](C)CC(F)(F)[S@](=O)(=N[Si](C)(C)C(C)(C)C)c3ccccc3)CC[C@@H]12
InChIInChI=1S/C32H57F2NO2SSi2/c1-11-40(12-2,13-3)37-29-20-17-23-31(8)27(21-22-28(29)31)25(4)24-32(33,34)38(36,26-18-15-14-16-19-26)35-39(9,10)30(5,6)7/h14-16,18-19,25,27-29H,11-13,17,20-24H2,1-10H3/t25-,27-,28+,29+,31-,38+/m1/s1
InChIKeyLVWPXVUNQJMXHK-HOUQAJEESA-N
XLogP10.74
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.05
LogP ≤ 510.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [[[(3R)-3-[(1R,3aR,4S,7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-1,1-difluorobutyl]-oxo-phenyl-λ6-sulfanylidene]amino]-tert-butyl-dimethylsilane with MolForge

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Frequently Asked Questions

What is the IUPAC name of [[[(3R)-3-[(1R,3aR,4S,7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-1,1-difluorobutyl]-oxo-phenyl-λ6-sulfanylidene]amino]-tert-butyl-dimethylsilane?
The IUPAC name of [[[(3R)-3-[(1R,3aR,4S,7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-1,1-difluorobutyl]-oxo-phenyl-λ6-sulfanylidene]amino]-tert-butyl-dimethylsilane (CID 146029336) is [[[(3R)-3-[(1R,3aR,4S,7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-1,1-difluorobutyl]-oxo-phenyl-λ6-sulfanylidene]amino]-tert-butyl-dimethylsilane.
What is the SMILES notation for [[[(3R)-3-[(1R,3aR,4S,7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-1,1-difluorobutyl]-oxo-phenyl-λ6-sulfanylidene]amino]-tert-butyl-dimethylsilane?
The canonical SMILES for [[[(3R)-3-[(1R,3aR,4S,7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-1,1-difluorobutyl]-oxo-phenyl-λ6-sulfanylidene]amino]-tert-butyl-dimethylsilane is CC[Si](CC)(CC)O[C@H]1CCC[C@]2(C)[C@@H]([C@H](C)CC(F)(F)[S@](=O)(=N[Si](C)(C)C(C)(C)C)c3ccccc3)CC[C@@H]12.
What is the InChIKey of [[[(3R)-3-[(1R,3aR,4S,7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-1,1-difluorobutyl]-oxo-phenyl-λ6-sulfanylidene]amino]-tert-butyl-dimethylsilane?
The InChIKey is LVWPXVUNQJMXHK-HOUQAJEESA-N. The full InChI is InChI=1S/C32H57F2NO2SSi2/c1-11-40(12-2,13-3)37-29-20-17-23-31(8)27(21-22-28(29)31)25(4)24-32(33,34)38(36,26-18-15-14-16-19-26)35-39(9,10)30(5,6)7/h14-16,18-19,25,27-29H,11-13,17,20-24H2,1-10H3/t25-,27-,28+,29+,31-,38+/m1/s1.
What are the key properties of [[[(3R)-3-[(1R,3aR,4S,7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-1,1-difluorobutyl]-oxo-phenyl-λ6-sulfanylidene]amino]-tert-butyl-dimethylsilane?
[[[(3R)-3-[(1R,3aR,4S,7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-1,1-difluorobutyl]-oxo-phenyl-λ6-sulfanylidene]amino]-tert-butyl-dimethylsilane has a molecular weight of 614.05 g/mol, XLogP of 10.74, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[[(3R)-3-[(1R,3aR,4S,7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-1,1-difluorobutyl]-oxo-phenyl-λ6-sulfanylidene]amino]-tert-butyl-dimethylsilane is sourced from PubChem (CID 146029336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).