2-[(1S,2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-nitro-1-phenyl-3-phenylsulfanylpropan-2-yl]isoindole-1,3-dione

C29H32N2O5SSi — CID 10007684

IUPAC2-[(1S,2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-nitro-1-phenyl-3-phenylsulfanylpropan-2-yl]isoindole-1,3-dione
SMILESCC(C)(C)[Si](C)(C)O[C@@H](c1ccccc1)[C@H](C(Sc1ccccc1)[N+](=O)[O-])N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C29H32N2O5SSi/c1-29(2,3)38(4,5)36-25(20-14-8-6-9-15-20)24(28(31(34)35)37-21-16-10-7-11-17-21)30-26(32)22-18-12-13-19-23(22)27(30)33/h6-19,24-25,28H,1-5H3/t24-,25+,28?/m1/s1
InChIKeyHUVMYGIPFCPRQS-CRWLQCRJSA-N
MW548.74 g/mol
LogP6.81
Rot. Bonds9

About 2-[(1S,2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-nitro-1-phenyl-3-phenylsulfanylpropan-2-yl]isoindole-1,3-dione

2-[(1S,2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-nitro-1-phenyl-3-phenylsulfanylpropan-2-yl]isoindole-1,3-dione (PubChem CID 10007684) has the molecular formula C29H32N2O5SSi and a molecular weight of 548.74 g/mol. Its IUPAC name is 2-[(1S,2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-nitro-1-phenyl-3-phenylsulfanylpropan-2-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(1S,2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-nitro-1-phenyl-3-phenylsulfanylpropan-2-yl]isoindole-1,3-dione
PubChem CID10007684
Molecular FormulaC29H32N2O5SSi
Molecular Weight548.74 g/mol
Exact Mass548.18
IUPAC Name2-[(1S,2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-nitro-1-phenyl-3-phenylsulfanylpropan-2-yl]isoindole-1,3-dione
SMILESCC(C)(C)[Si](C)(C)O[C@@H](c1ccccc1)[C@H](C(Sc1ccccc1)[N+](=O)[O-])N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C29H32N2O5SSi/c1-29(2,3)38(4,5)36-25(20-14-8-6-9-15-20)24(28(31(34)35)37-21-16-10-7-11-17-21)30-26(32)22-18-12-13-19-23(22)27(30)33/h6-19,24-25,28H,1-5H3/t24-,25+,28?/m1/s1
InChIKeyHUVMYGIPFCPRQS-CRWLQCRJSA-N
XLogP6.81
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.74
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-nitro-1-phenyl-3-phenylsulfanylpropan-2-yl]isoindole-1,3-dione?
The IUPAC name of 2-[(1S,2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-nitro-1-phenyl-3-phenylsulfanylpropan-2-yl]isoindole-1,3-dione (CID 10007684) is 2-[(1S,2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-nitro-1-phenyl-3-phenylsulfanylpropan-2-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(1S,2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-nitro-1-phenyl-3-phenylsulfanylpropan-2-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[(1S,2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-nitro-1-phenyl-3-phenylsulfanylpropan-2-yl]isoindole-1,3-dione is CC(C)(C)[Si](C)(C)O[C@@H](c1ccccc1)[C@H](C(Sc1ccccc1)[N+](=O)[O-])N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[(1S,2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-nitro-1-phenyl-3-phenylsulfanylpropan-2-yl]isoindole-1,3-dione?
The InChIKey is HUVMYGIPFCPRQS-CRWLQCRJSA-N. The full InChI is InChI=1S/C29H32N2O5SSi/c1-29(2,3)38(4,5)36-25(20-14-8-6-9-15-20)24(28(31(34)35)37-21-16-10-7-11-17-21)30-26(32)22-18-12-13-19-23(22)27(30)33/h6-19,24-25,28H,1-5H3/t24-,25+,28?/m1/s1.
What are the key properties of 2-[(1S,2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-nitro-1-phenyl-3-phenylsulfanylpropan-2-yl]isoindole-1,3-dione?
2-[(1S,2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-nitro-1-phenyl-3-phenylsulfanylpropan-2-yl]isoindole-1,3-dione has a molecular weight of 548.74 g/mol, XLogP of 6.81, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-nitro-1-phenyl-3-phenylsulfanylpropan-2-yl]isoindole-1,3-dione is sourced from PubChem (CID 10007684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).