CID 11478848

C26H33FFeNO6SSi — CID 11478848

IUPAC—
SMILESCCOC(=O)C[C@H]([CH][CH][CH][C@H](CC#N)Sc1ccc(F)cc1)O[Si](C)(C)C(C)(C)C.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe]
InChIInChI=1S/C23H33FNO3SSi.3CO.Fe/c1-7-27-22(26)17-19(28-30(5,6)23(2,3)4)9-8-10-20(15-16-25)29-21-13-11-18(24)12-14-21;3*1-2;/h8-14,19-20H,7,15,17H2,1-6H3;;;;/t19-,20+;;;;/m0..../s1
InChIKeyVLFILDMSORLJOA-LBZJOYSQSA-N
MW590.55 g/mol
LogP6.04
Rot. Bonds12

About CID 11478848

CID 11478848 (PubChem CID 11478848) has the molecular formula C26H33FFeNO6SSi and a molecular weight of 590.55 g/mol.

Molecular Properties

Compound NameCID 11478848
PubChem CID11478848
Molecular FormulaC26H33FFeNO6SSi
Molecular Weight590.55 g/mol
Exact Mass590.11
IUPAC Name—
SMILESCCOC(=O)C[C@H]([CH][CH][CH][C@H](CC#N)Sc1ccc(F)cc1)O[Si](C)(C)C(C)(C)C.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe]
InChIInChI=1S/C23H33FNO3SSi.3CO.Fe/c1-7-27-22(26)17-19(28-30(5,6)23(2,3)4)9-8-10-20(15-16-25)29-21-13-11-18(24)12-14-21;3*1-2;/h8-14,19-20H,7,15,17H2,1-6H3;;;;/t19-,20+;;;;/m0..../s1
InChIKeyVLFILDMSORLJOA-LBZJOYSQSA-N
XLogP6.04
TPSA119.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.55
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (3R,5Z,7E)-3-[tert-butyl(dimethyl)silyl]oxy-8-cyano-4-(4-fluorophenyl)sulfanylocta-5,7-dienoate
CID 101265769
ethyl (3S)-3-[tert-butyl(dimethyl)silyl]oxypent-4-enoate
CID 15382070
ethyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(4-methoxyphenyl)iminobutanoate
CID 10937422
ethyl (E)-3-[tert-butyl(dimethyl)silyl]oxyhex-4-enoate
CID 10401049
ethyl (2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-(4-methylphenyl)sulfanylacetate
CID 134937106
ethyl 4-(4-fluorophenyl)sulfanyl-3-hydroxybutanoate
CID 82775915
ethyl (3R)-4-cyano-3-hydroxybutanoate
CID 2733879
diethyl 2-[(R)-cyano-(4-fluorophenyl)methyl]propanedioate
CID 134942824
ethyl 3-[tert-butyl(diphenyl)silyl]oxy-4-cyanobutanoate
CID 11718177
ethyl 4-cyano-2-(4-fluorobenzoyl)-3-methylbutanoate
CID 174936390
ethyl 2-(4-fluorophenyl)sulfanylpentanoate
CID 79004770
ethyl 3-[tert-butyl(dimethyl)silyl]oxy-3-(1,3,4,5,6,7,8-heptafluoronaphthalen-2-yl)propanoate
CID 177466391

Frequently Asked Questions

What is the IUPAC name of CID 11478848?
The IUPAC name of CID 11478848 (CID 11478848) is not available.
What is the SMILES notation for CID 11478848?
The canonical SMILES for CID 11478848 is CCOC(=O)C[C@H]([CH][CH][CH][C@H](CC#N)Sc1ccc(F)cc1)O[Si](C)(C)C(C)(C)C.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe].
What is the InChIKey of CID 11478848?
The InChIKey is VLFILDMSORLJOA-LBZJOYSQSA-N. The full InChI is InChI=1S/C23H33FNO3SSi.3CO.Fe/c1-7-27-22(26)17-19(28-30(5,6)23(2,3)4)9-8-10-20(15-16-25)29-21-13-11-18(24)12-14-21;3*1-2;/h8-14,19-20H,7,15,17H2,1-6H3;;;;/t19-,20+;;;;/m0..../s1.
What are the key properties of CID 11478848?
CID 11478848 has a molecular weight of 590.55 g/mol, XLogP of 6.04, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 11478848 is sourced from PubChem (CID 11478848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).