CID 173217319

C30H44O4SSi2 — CID 173217319

IUPAC—
SMILESCCC(=CC=O)c1ccc(COc2ccc(C(C)(C)O[Si]C(C)(C)C)c(C(C)(C)O[Si]C(C)(C)C)c2)s1
InChIInChI=1S/C30H44O4SSi2/c1-12-21(17-18-31)26-16-14-23(35-26)20-32-22-13-15-24(29(8,9)33-36-27(2,3)4)25(19-22)30(10,11)34-37-28(5,6)7/h13-19H,12,20H2,1-11H3
InChIKeyWWADKGKKSLSMJV-UHFFFAOYSA-N
MW556.92 g/mol
LogP8.50
Rot. Bonds12

About CID 173217319

CID 173217319 (PubChem CID 173217319) has the molecular formula C30H44O4SSi2 and a molecular weight of 556.92 g/mol.

Molecular Properties

Compound NameCID 173217319
PubChem CID173217319
Molecular FormulaC30H44O4SSi2
Molecular Weight556.92 g/mol
Exact Mass556.25
IUPAC Name—
SMILESCCC(=CC=O)c1ccc(COc2ccc(C(C)(C)O[Si]C(C)(C)C)c(C(C)(C)O[Si]C(C)(C)C)c2)s1
InChIInChI=1S/C30H44O4SSi2/c1-12-21(17-18-31)26-16-14-23(35-26)20-32-22-13-15-24(29(8,9)33-36-27(2,3)4)25(19-22)30(10,11)34-37-28(5,6)7/h13-19H,12,20H2,1-11H3
InChIKeyWWADKGKKSLSMJV-UHFFFAOYSA-N
XLogP8.50
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.92
LogP ≤ 58.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3E,5Z)-6-[5-[[3,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenoxy]methyl]thiophen-2-yl]-1,1,1-trifluoro-2-(trifluoromethyl)octa-3,5-dien-2-ol
CID 20636294
(e)-6-{5-[3,4-Bis(tert-butyldimethylsilanyloxy-methyl)phenoxymethyl]-2-thienyl}-1,1,1-trifluoro-2-trifluoromethyloct-5-en-3-yn-2-ol
CID 20636349
(Z)-6-[5-[[3,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenoxy]methyl]thiophen-2-yl]-1,1,1-trifluoro-2-(trifluoromethyl)oct-5-en-3-yn-2-ol
CID 20636350
6-[5-[[3,4-Bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenoxy]methyl]thiophen-2-yl]-1,1,1-trifluoro-2-(trifluoromethyl)oct-5-en-3-yn-2-ol
CID 73691349
(3E,5E)-6-{5-[3,4-bis(tert-butyldimethylsilanyloxymethyl)phenoxymethyl]-2-thienyl}-1,1,1-trifluoro-2-trifluoromethylocta-3,5-dien-2-ol
CID 88011818
(3E,5Z)-6-[5-[[3,4-bis[[tert-butyl(dimethyl)silyl]-hydroxymethyl]phenoxy]methyl]thiophen-2-yl]-1,1,1-trifluoro-2-(trifluoromethyl)octa-3,5-dien-2-ol
CID 88056738
6-[5-[[3,4-Bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenoxy]methyl]thiophen-2-yl]-1,1,1-trifluoro-2-(trifluoromethyl)octa-3,5-dien-2-ol
CID 91384603
CID 173217301
CID 173217301
CID 173217325
CID 173217325
CID 86759393
CID 86759393
(3E,5E)-6-[5-[[3,4-bis(2-tert-butylsilyloxypropan-2-yl)phenoxy]methyl]thiophen-2-yl]-1,1,1-trifluoro-2-(trifluoromethyl)octa-3,5-dien-2-ol
CID 162546180
(E)-6-[5-[[3,4-bis(2-tert-butylsilyloxypropan-2-yl)phenoxy]methyl]thiophen-2-yl]-1,1,1-trifluoro-2-(trifluoromethyl)oct-5-en-3-yn-2-ol
CID 162546195

Frequently Asked Questions

What is the IUPAC name of CID 173217319?
The IUPAC name of CID 173217319 (CID 173217319) is not available.
What is the SMILES notation for CID 173217319?
The canonical SMILES for CID 173217319 is CCC(=CC=O)c1ccc(COc2ccc(C(C)(C)O[Si]C(C)(C)C)c(C(C)(C)O[Si]C(C)(C)C)c2)s1.
What is the InChIKey of CID 173217319?
The InChIKey is WWADKGKKSLSMJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44O4SSi2/c1-12-21(17-18-31)26-16-14-23(35-26)20-32-22-13-15-24(29(8,9)33-36-27(2,3)4)25(19-22)30(10,11)34-37-28(5,6)7/h13-19H,12,20H2,1-11H3.
What are the key properties of CID 173217319?
CID 173217319 has a molecular weight of 556.92 g/mol, XLogP of 8.50, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173217319 is sourced from PubChem (CID 173217319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).