(4S,5S)-4-anilino-9-[tert-butyl(dimethyl)silyl]oxy-2,2,5-trimethylnonan-3-one

C24H43NO2Si — CID 172564229

IUPAC(4S,5S)-4-anilino-9-[tert-butyl(dimethyl)silyl]oxy-2,2,5-trimethylnonan-3-one
SMILESC[C@@H](CCCCO[Si](C)(C)C(C)(C)C)[C@H](Nc1ccccc1)C(=O)C(C)(C)C
InChIInChI=1S/C24H43NO2Si/c1-19(15-13-14-18-27-28(8,9)24(5,6)7)21(22(26)23(2,3)4)25-20-16-11-10-12-17-20/h10-12,16-17,19,21,25H,13-15,18H2,1-9H3/t19-,21-/m0/s1
InChIKeyXHMIANQKFKUSGD-FPOVZHCZSA-N
MW405.70 g/mol
LogP6.91
Rot. Bonds10

About (4S,5S)-4-anilino-9-[tert-butyl(dimethyl)silyl]oxy-2,2,5-trimethylnonan-3-one

(4S,5S)-4-anilino-9-[tert-butyl(dimethyl)silyl]oxy-2,2,5-trimethylnonan-3-one (PubChem CID 172564229) has the molecular formula C24H43NO2Si and a molecular weight of 405.70 g/mol. Its IUPAC name is (4S,5S)-4-anilino-9-[tert-butyl(dimethyl)silyl]oxy-2,2,5-trimethylnonan-3-one.

Molecular Properties

Compound Name(4S,5S)-4-anilino-9-[tert-butyl(dimethyl)silyl]oxy-2,2,5-trimethylnonan-3-one
PubChem CID172564229
Molecular FormulaC24H43NO2Si
Molecular Weight405.70 g/mol
Exact Mass405.31
IUPAC Name(4S,5S)-4-anilino-9-[tert-butyl(dimethyl)silyl]oxy-2,2,5-trimethylnonan-3-one
SMILESC[C@@H](CCCCO[Si](C)(C)C(C)(C)C)[C@H](Nc1ccccc1)C(=O)C(C)(C)C
InChIInChI=1S/C24H43NO2Si/c1-19(15-13-14-18-27-28(8,9)24(5,6)7)21(22(26)23(2,3)4)25-20-16-11-10-12-17-20/h10-12,16-17,19,21,25H,13-15,18H2,1-9H3/t19-,21-/m0/s1
InChIKeyXHMIANQKFKUSGD-FPOVZHCZSA-N
XLogP6.91
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.70
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S,5S)-4-anilino-9-[tert-butyl(dimethyl)silyl]oxy-2,2,5-trimethylnonan-3-one?
The IUPAC name of (4S,5S)-4-anilino-9-[tert-butyl(dimethyl)silyl]oxy-2,2,5-trimethylnonan-3-one (CID 172564229) is (4S,5S)-4-anilino-9-[tert-butyl(dimethyl)silyl]oxy-2,2,5-trimethylnonan-3-one.
What is the SMILES notation for (4S,5S)-4-anilino-9-[tert-butyl(dimethyl)silyl]oxy-2,2,5-trimethylnonan-3-one?
The canonical SMILES for (4S,5S)-4-anilino-9-[tert-butyl(dimethyl)silyl]oxy-2,2,5-trimethylnonan-3-one is C[C@@H](CCCCO[Si](C)(C)C(C)(C)C)[C@H](Nc1ccccc1)C(=O)C(C)(C)C.
What is the InChIKey of (4S,5S)-4-anilino-9-[tert-butyl(dimethyl)silyl]oxy-2,2,5-trimethylnonan-3-one?
The InChIKey is XHMIANQKFKUSGD-FPOVZHCZSA-N. The full InChI is InChI=1S/C24H43NO2Si/c1-19(15-13-14-18-27-28(8,9)24(5,6)7)21(22(26)23(2,3)4)25-20-16-11-10-12-17-20/h10-12,16-17,19,21,25H,13-15,18H2,1-9H3/t19-,21-/m0/s1.
What are the key properties of (4S,5S)-4-anilino-9-[tert-butyl(dimethyl)silyl]oxy-2,2,5-trimethylnonan-3-one?
(4S,5S)-4-anilino-9-[tert-butyl(dimethyl)silyl]oxy-2,2,5-trimethylnonan-3-one has a molecular weight of 405.70 g/mol, XLogP of 6.91, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-4-anilino-9-[tert-butyl(dimethyl)silyl]oxy-2,2,5-trimethylnonan-3-one is sourced from PubChem (CID 172564229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).