(Z,2R,3R)-1-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-(N-methyl-S-phenylsulfonimidoyl)-3-phenylpent-4-en-2-ol

C25H37NO3SSi — CID 138970926

IUPAC(Z,2R,3R)-1-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-(N-methyl-S-phenylsulfonimidoyl)-3-phenylpent-4-en-2-ol
SMILESCN=[S@](=O)(/C=C(/C)[C@@H](c1ccccc1)[C@@H](O)CO[Si](C)(C)C(C)(C)C)c1ccccc1
InChIInChI=1S/C25H37NO3SSi/c1-20(19-30(28,26-5)22-16-12-9-13-17-22)24(21-14-10-8-11-15-21)23(27)18-29-31(6,7)25(2,3)4/h8-17,19,23-24,27H,18H2,1-7H3/b20-19-/t23-,24-,30-/m0/s1
InChIKeyAHFMYVSZAOWMBV-LOSZNKIUSA-N
MW459.73 g/mol
LogP6.21
Rot. Bonds8

About (Z,2R,3R)-1-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-(N-methyl-S-phenylsulfonimidoyl)-3-phenylpent-4-en-2-ol

(Z,2R,3R)-1-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-(N-methyl-S-phenylsulfonimidoyl)-3-phenylpent-4-en-2-ol (PubChem CID 138970926) has the molecular formula C25H37NO3SSi and a molecular weight of 459.73 g/mol. Its IUPAC name is (Z,2R,3R)-1-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-(N-methyl-S-phenylsulfonimidoyl)-3-phenylpent-4-en-2-ol.

Molecular Properties

Compound Name(Z,2R,3R)-1-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-(N-methyl-S-phenylsulfonimidoyl)-3-phenylpent-4-en-2-ol
PubChem CID138970926
Molecular FormulaC25H37NO3SSi
Molecular Weight459.73 g/mol
Exact Mass459.23
IUPAC Name(Z,2R,3R)-1-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-(N-methyl-S-phenylsulfonimidoyl)-3-phenylpent-4-en-2-ol
SMILESCN=[S@](=O)(/C=C(/C)[C@@H](c1ccccc1)[C@@H](O)CO[Si](C)(C)C(C)(C)C)c1ccccc1
InChIInChI=1S/C25H37NO3SSi/c1-20(19-30(28,26-5)22-16-12-9-13-17-22)24(21-14-10-8-11-15-21)23(27)18-29-31(6,7)25(2,3)4/h8-17,19,23-24,27H,18H2,1-7H3/b20-19-/t23-,24-,30-/m0/s1
InChIKeyAHFMYVSZAOWMBV-LOSZNKIUSA-N
XLogP6.21
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.73
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z,2R,3R)-1-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-(N-methyl-S-phenylsulfonimidoyl)-3-phenylpent-4-en-2-ol?
The IUPAC name of (Z,2R,3R)-1-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-(N-methyl-S-phenylsulfonimidoyl)-3-phenylpent-4-en-2-ol (CID 138970926) is (Z,2R,3R)-1-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-(N-methyl-S-phenylsulfonimidoyl)-3-phenylpent-4-en-2-ol.
What is the SMILES notation for (Z,2R,3R)-1-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-(N-methyl-S-phenylsulfonimidoyl)-3-phenylpent-4-en-2-ol?
The canonical SMILES for (Z,2R,3R)-1-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-(N-methyl-S-phenylsulfonimidoyl)-3-phenylpent-4-en-2-ol is CN=[S@](=O)(/C=C(/C)[C@@H](c1ccccc1)[C@@H](O)CO[Si](C)(C)C(C)(C)C)c1ccccc1.
What is the InChIKey of (Z,2R,3R)-1-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-(N-methyl-S-phenylsulfonimidoyl)-3-phenylpent-4-en-2-ol?
The InChIKey is AHFMYVSZAOWMBV-LOSZNKIUSA-N. The full InChI is InChI=1S/C25H37NO3SSi/c1-20(19-30(28,26-5)22-16-12-9-13-17-22)24(21-14-10-8-11-15-21)23(27)18-29-31(6,7)25(2,3)4/h8-17,19,23-24,27H,18H2,1-7H3/b20-19-/t23-,24-,30-/m0/s1.
What are the key properties of (Z,2R,3R)-1-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-(N-methyl-S-phenylsulfonimidoyl)-3-phenylpent-4-en-2-ol?
(Z,2R,3R)-1-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-(N-methyl-S-phenylsulfonimidoyl)-3-phenylpent-4-en-2-ol has a molecular weight of 459.73 g/mol, XLogP of 6.21, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,2R,3R)-1-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-(N-methyl-S-phenylsulfonimidoyl)-3-phenylpent-4-en-2-ol is sourced from PubChem (CID 138970926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).