CID 11169586

C31H46FeO8Si+ — CID 11169586

IUPAC—
SMILESCCCCC[C@H]([CH][CH][CH][C@@H](O)C[C@H](CCOCc1ccccc1)O[Si](C)(C)C(C)(C)C)O[C-]=O.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe+2]
InChIInChI=1S/C28H46O5Si.3CO.Fe/c1-7-8-10-17-26(32-23-29)18-13-16-25(30)21-27(33-34(5,6)28(2,3)4)19-20-31-22-24-14-11-9-12-15-24;3*1-2;/h9,11-16,18,25-27,30H,7-8,10,17,19-22H2,1-6H3;;;;/q-1;;;;+2/t25-,26-,27+;;;;/m1..../s1
InChIKeyJTEDPMDNIFODGB-GFXHWERGSA-N
MW630.63 g/mol
LogP6.27
Rot. Bonds19

About CID 11169586

CID 11169586 (PubChem CID 11169586) has the molecular formula C31H46FeO8Si+ and a molecular weight of 630.63 g/mol.

Molecular Properties

Compound NameCID 11169586
PubChem CID11169586
Molecular FormulaC31H46FeO8Si+
Molecular Weight630.63 g/mol
Exact Mass630.23
IUPAC Name—
SMILESCCCCC[C@H]([CH][CH][CH][C@@H](O)C[C@H](CCOCc1ccccc1)O[Si](C)(C)C(C)(C)C)O[C-]=O.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe+2]
InChIInChI=1S/C28H46O5Si.3CO.Fe/c1-7-8-10-17-26(32-23-29)18-13-16-25(30)21-27(33-34(5,6)28(2,3)4)19-20-31-22-24-14-11-9-12-15-24;3*1-2;/h9,11-16,18,25-27,30H,7-8,10,17,19-22H2,1-6H3;;;;/q-1;;;;+2/t25-,26-,27+;;;;/m1..../s1
InChIKeyJTEDPMDNIFODGB-GFXHWERGSA-N
XLogP6.27
TPSA124.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.63
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

[(3S,5R,9R)-3-[tert-butyl(dimethyl)silyl]oxy-9-formyloxy-1-phenylmethoxytetradecan-5-yl] acetate
CID 23328324
(3S,5R,7S,9S,11S)-9-[tert-butyl(dimethyl)silyl]oxy-1,13-bis(phenylmethoxy)-3,11-bis(triethylsilyloxy)tridecane-5,7-diol
CID 102445359
ethyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxypentanoate
CID 11222352
1,17-bis(phenylmethoxy)heptadecan-9-yloxy-tert-butyl-dimethylsilane
CID 66710987
ethyl 2-[(1R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-5-phenylmethoxypentyl]-1,3-dithiolane-2-carboxylate
CID 11123955
(4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-dimethoxyphosphoryl-6-phenylmethoxyhexan-2-one
CID 71514831
tert-butyl-dimethyl-(5-phenylmethoxypent-1-en-3-yloxy)silane
CID 174283029
CID 11419351
CID 11419351
(3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-9-[(4-methoxyphenyl)methoxy]non-1-en-3-ol
CID 135025916
(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(4-methoxyphenyl)methoxy]hexane-1,2-diol
CID 46211134
benzyl (2S,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-hexyl-5-hydroxyhexadecanoate
CID 14847011
benzyl 6-[bis[2-[tert-butyl(dimethyl)silyl]oxydodecyl]amino]-2-hydroxyhexanoate
CID 140916959

Frequently Asked Questions

What is the IUPAC name of CID 11169586?
The IUPAC name of CID 11169586 (CID 11169586) is not available.
What is the SMILES notation for CID 11169586?
The canonical SMILES for CID 11169586 is CCCCC[C@H]([CH][CH][CH][C@@H](O)C[C@H](CCOCc1ccccc1)O[Si](C)(C)C(C)(C)C)O[C-]=O.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe+2].
What is the InChIKey of CID 11169586?
The InChIKey is JTEDPMDNIFODGB-GFXHWERGSA-N. The full InChI is InChI=1S/C28H46O5Si.3CO.Fe/c1-7-8-10-17-26(32-23-29)18-13-16-25(30)21-27(33-34(5,6)28(2,3)4)19-20-31-22-24-14-11-9-12-15-24;3*1-2;/h9,11-16,18,25-27,30H,7-8,10,17,19-22H2,1-6H3;;;;/q-1;;;;+2/t25-,26-,27+;;;;/m1..../s1.
What are the key properties of CID 11169586?
CID 11169586 has a molecular weight of 630.63 g/mol, XLogP of 6.27, 19 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 11169586 is sourced from PubChem (CID 11169586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).