(3aS,6S,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-3-trimethylsilyl-1,3a,4,5,6,7a-hexahydroindazol-7-one

C16H32N2O2Si2 — CID 102133173

IUPAC(3aS,6S,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-3-trimethylsilyl-1,3a,4,5,6,7a-hexahydroindazol-7-one
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CC[C@@H]2C([Si](C)(C)C)=NN[C@H]2C1=O
InChIInChI=1S/C16H32N2O2Si2/c1-16(2,3)22(7,8)20-12-10-9-11-13(14(12)19)17-18-15(11)21(4,5)6/h11-13,17H,9-10H2,1-8H3/t11-,12-,13+/m0/s1
InChIKeyUYTGEIWUPZCQTP-RWMBFGLXSA-N
MW340.62 g/mol
LogP3.56
Rot. Bonds3

About (3aS,6S,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-3-trimethylsilyl-1,3a,4,5,6,7a-hexahydroindazol-7-one

(3aS,6S,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-3-trimethylsilyl-1,3a,4,5,6,7a-hexahydroindazol-7-one (PubChem CID 102133173) has the molecular formula C16H32N2O2Si2 and a molecular weight of 340.62 g/mol. Its IUPAC name is (3aS,6S,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-3-trimethylsilyl-1,3a,4,5,6,7a-hexahydroindazol-7-one.

Molecular Properties

Compound Name(3aS,6S,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-3-trimethylsilyl-1,3a,4,5,6,7a-hexahydroindazol-7-one
PubChem CID102133173
Molecular FormulaC16H32N2O2Si2
Molecular Weight340.62 g/mol
Exact Mass340.20
IUPAC Name(3aS,6S,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-3-trimethylsilyl-1,3a,4,5,6,7a-hexahydroindazol-7-one
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CC[C@@H]2C([Si](C)(C)C)=NN[C@H]2C1=O
InChIInChI=1S/C16H32N2O2Si2/c1-16(2,3)22(7,8)20-12-10-9-11-13(14(12)19)17-18-15(11)21(4,5)6/h11-13,17H,9-10H2,1-8H3/t11-,12-,13+/m0/s1
InChIKeyUYTGEIWUPZCQTP-RWMBFGLXSA-N
XLogP3.56
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.62
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[tert-butyl(dimethyl)silyl]oxycycloheptan-1-one
CID 14396580
(4S)-4-[tert-butyl(dimethyl)silyl]oxypyrrolidin-3-one
CID 68797298
(3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-phenylpyrrolidin-2-one
CID 89246042
3-[tert-butyl(dimethyl)silyl]oxy-1-propan-2-ylpyrrolidin-2-one
CID 171088967
(1R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3,8-dioxabicyclo[3.2.1]octan-2-one
CID 23254737
9-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-2,3,3a,6,7,8,9,10a-octahydro-1H-cyclopenta[9]annulene-5,10-dione
CID 10570034
(1R,4S,5R,6S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-azabicyclo[2.2.1]heptan-3-one
CID 150106860
(2S,4R,6R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-(hydroxymethyl)cyclohexan-1-one
CID 11047381
5-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-one
CID 13057933
(4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-3-methylcyclopent-2-en-1-one
CID 67642304
tert-butyl-[(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-dimethylsilane;tert-butyl-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-dimethylsilane
CID 158464609
(4R,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-3-iodo-1,4,5,6,7,7a-hexahydroinden-2-one
CID 12013199

Frequently Asked Questions

What is the IUPAC name of (3aS,6S,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-3-trimethylsilyl-1,3a,4,5,6,7a-hexahydroindazol-7-one?
The IUPAC name of (3aS,6S,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-3-trimethylsilyl-1,3a,4,5,6,7a-hexahydroindazol-7-one (CID 102133173) is (3aS,6S,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-3-trimethylsilyl-1,3a,4,5,6,7a-hexahydroindazol-7-one.
What is the SMILES notation for (3aS,6S,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-3-trimethylsilyl-1,3a,4,5,6,7a-hexahydroindazol-7-one?
The canonical SMILES for (3aS,6S,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-3-trimethylsilyl-1,3a,4,5,6,7a-hexahydroindazol-7-one is CC(C)(C)[Si](C)(C)O[C@H]1CC[C@@H]2C([Si](C)(C)C)=NN[C@H]2C1=O.
What is the InChIKey of (3aS,6S,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-3-trimethylsilyl-1,3a,4,5,6,7a-hexahydroindazol-7-one?
The InChIKey is UYTGEIWUPZCQTP-RWMBFGLXSA-N. The full InChI is InChI=1S/C16H32N2O2Si2/c1-16(2,3)22(7,8)20-12-10-9-11-13(14(12)19)17-18-15(11)21(4,5)6/h11-13,17H,9-10H2,1-8H3/t11-,12-,13+/m0/s1.
What are the key properties of (3aS,6S,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-3-trimethylsilyl-1,3a,4,5,6,7a-hexahydroindazol-7-one?
(3aS,6S,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-3-trimethylsilyl-1,3a,4,5,6,7a-hexahydroindazol-7-one has a molecular weight of 340.62 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6S,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-3-trimethylsilyl-1,3a,4,5,6,7a-hexahydroindazol-7-one is sourced from PubChem (CID 102133173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).