(3aS,7S,7aR)-3-[(2R)-4-[tert-butyl-[[tert-butyl(dimethyl)silyl]amino]-oxo-λ6-sulfanylidene]butan-2-yl]-3a-methyl-7-triethylsilyloxy-1,4,5,6,7,7a-hexahydroindene

C30H61NO2SSi2 — CID 90943554

IUPAC(3aS,7S,7aR)-3-[(2R)-4-[tert-butyl-[[tert-butyl(dimethyl)silyl]amino]-oxo-λ6-sulfanylidene]butan-2-yl]-3a-methyl-7-triethylsilyloxy-1,4,5,6,7,7a-hexahydroindene
SMILESCC[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
InChIInChI=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/h19,23-24,26-27H,14-18,20-22H2,1-13H3,(H,31,32)/t24-,26+,27+,30-,34?/m1/s1
InChIKeyRAYVMJXIGUVEQM-HPSYBPFYSA-N
MW556.06 g/mol
LogP8.93
Rot. Bonds10

About (3aS,7S,7aR)-3-[(2R)-4-[tert-butyl-[[tert-butyl(dimethyl)silyl]amino]-oxo-λ6-sulfanylidene]butan-2-yl]-3a-methyl-7-triethylsilyloxy-1,4,5,6,7,7a-hexahydroindene

(3aS,7S,7aR)-3-[(2R)-4-[tert-butyl-[[tert-butyl(dimethyl)silyl]amino]-oxo-λ6-sulfanylidene]butan-2-yl]-3a-methyl-7-triethylsilyloxy-1,4,5,6,7,7a-hexahydroindene (PubChem CID 90943554) has the molecular formula C30H61NO2SSi2 and a molecular weight of 556.06 g/mol. Its IUPAC name is (3aS,7S,7aR)-3-[(2R)-4-[tert-butyl-[[tert-butyl(dimethyl)silyl]amino]-oxo-λ6-sulfanylidene]butan-2-yl]-3a-methyl-7-triethylsilyloxy-1,4,5,6,7,7a-hexahydroindene.

Molecular Properties

Compound Name(3aS,7S,7aR)-3-[(2R)-4-[tert-butyl-[[tert-butyl(dimethyl)silyl]amino]-oxo-λ6-sulfanylidene]butan-2-yl]-3a-methyl-7-triethylsilyloxy-1,4,5,6,7,7a-hexahydroindene
PubChem CID90943554
Molecular FormulaC30H61NO2SSi2
Molecular Weight556.06 g/mol
Exact Mass555.40
IUPAC Name(3aS,7S,7aR)-3-[(2R)-4-[tert-butyl-[[tert-butyl(dimethyl)silyl]amino]-oxo-λ6-sulfanylidene]butan-2-yl]-3a-methyl-7-triethylsilyloxy-1,4,5,6,7,7a-hexahydroindene
SMILESCC[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
InChIInChI=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/h19,23-24,26-27H,14-18,20-22H2,1-13H3,(H,31,32)/t24-,26+,27+,30-,34?/m1/s1
InChIKeyRAYVMJXIGUVEQM-HPSYBPFYSA-N
XLogP8.93
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.06
LogP ≤ 58.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (3aS,7S,7aR)-3-[(2R)-4-[tert-butyl-[[tert-butyl(dimethyl)silyl]amino]-oxo-λ6-sulfanylidene]butan-2-yl]-3a-methyl-7-triethylsilyloxy-1,4,5,6,7,7a-hexahydroindene with MolForge

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Related Compounds

[(3aR,4S,7aS)-1-[(2R)-5-tert-butylsulfonylpentan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-triethylsilane
CID 10718648
(3S)-3-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]-1-[S-tert-butyl-N-[tert-butyl(dimethyl)silyl]sulfonimidoyl]butan-2-ol
CID 58696798
[[[(E,3R)-3-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]but-1-enyl]-tert-butyl-oxo-lambda6-sulfanylidene]amino]-tert-butyl-dimethylsilane
CID 58696799
[[[(3R)-3-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]butyl]-tert-butyl-oxo-lambda6-sulfanylidene]amino]-tert-butyl-dimethylsilane
CID 58696816
(2S,3S)-3-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]-1-[S-tert-butyl-N-[tert-butyl(dimethyl)silyl]sulfonimidoyl]butan-2-ol
CID 58711679
[(3aR,4S,7aS)-1-[(2R)-4-tert-butylsulfinylbutan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-triethylsilane
CID 71221801
[(4S,7aS)-1-[(2R)-5-tert-butylsulfonylpentan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-triethylsilane
CID 140609933
[(3aR,4S,7aS)-1-[(E,2R)-5-tert-butylsulfonylhex-4-en-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-triethylsilane
CID 145860464
[[[(3R)-3-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]butyl]-tert-butyl-oxo-lambda6-sulfanylidene]amino]-tert-butyl-dimethylsilane
CID 173468218
[[[(E,3R)-3-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]but-1-enyl]-tert-butyl-oxo-lambda6-sulfanylidene]amino]-tert-butyl-dimethylsilane
CID 173468219
[(3aR,7aS)-1-[(2R)-5-tert-butylsulfonylpentan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-triethylsilane
CID 173756335
[(3aR,4S,7aS)-1-[(E,2R)-5-tert-butylsulfonylpent-4-en-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-triethylsilane
CID 10575721

Frequently Asked Questions

What is the IUPAC name of (3aS,7S,7aR)-3-[(2R)-4-[tert-butyl-[[tert-butyl(dimethyl)silyl]amino]-oxo-λ6-sulfanylidene]butan-2-yl]-3a-methyl-7-triethylsilyloxy-1,4,5,6,7,7a-hexahydroindene?
The IUPAC name of (3aS,7S,7aR)-3-[(2R)-4-[tert-butyl-[[tert-butyl(dimethyl)silyl]amino]-oxo-λ6-sulfanylidene]butan-2-yl]-3a-methyl-7-triethylsilyloxy-1,4,5,6,7,7a-hexahydroindene (CID 90943554) is (3aS,7S,7aR)-3-[(2R)-4-[tert-butyl-[[tert-butyl(dimethyl)silyl]amino]-oxo-λ6-sulfanylidene]butan-2-yl]-3a-methyl-7-triethylsilyloxy-1,4,5,6,7,7a-hexahydroindene.
What is the SMILES notation for (3aS,7S,7aR)-3-[(2R)-4-[tert-butyl-[[tert-butyl(dimethyl)silyl]amino]-oxo-λ6-sulfanylidene]butan-2-yl]-3a-methyl-7-triethylsilyloxy-1,4,5,6,7,7a-hexahydroindene?
The canonical SMILES for (3aS,7S,7aR)-3-[(2R)-4-[tert-butyl-[[tert-butyl(dimethyl)silyl]amino]-oxo-λ6-sulfanylidene]butan-2-yl]-3a-methyl-7-triethylsilyloxy-1,4,5,6,7,7a-hexahydroindene 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 (3aS,7S,7aR)-3-[(2R)-4-[tert-butyl-[[tert-butyl(dimethyl)silyl]amino]-oxo-λ6-sulfanylidene]butan-2-yl]-3a-methyl-7-triethylsilyloxy-1,4,5,6,7,7a-hexahydroindene?
The InChIKey is RAYVMJXIGUVEQM-HPSYBPFYSA-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/h19,23-24,26-27H,14-18,20-22H2,1-13H3,(H,31,32)/t24-,26+,27+,30-,34?/m1/s1.
What are the key properties of (3aS,7S,7aR)-3-[(2R)-4-[tert-butyl-[[tert-butyl(dimethyl)silyl]amino]-oxo-λ6-sulfanylidene]butan-2-yl]-3a-methyl-7-triethylsilyloxy-1,4,5,6,7,7a-hexahydroindene?
(3aS,7S,7aR)-3-[(2R)-4-[tert-butyl-[[tert-butyl(dimethyl)silyl]amino]-oxo-λ6-sulfanylidene]butan-2-yl]-3a-methyl-7-triethylsilyloxy-1,4,5,6,7,7a-hexahydroindene has a molecular weight of 556.06 g/mol, XLogP of 8.93, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7S,7aR)-3-[(2R)-4-[tert-butyl-[[tert-butyl(dimethyl)silyl]amino]-oxo-λ6-sulfanylidene]butan-2-yl]-3a-methyl-7-triethylsilyloxy-1,4,5,6,7,7a-hexahydroindene is sourced from PubChem (CID 90943554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).