CID 59991383

C44H80NO7Si2 — CID 59991383

IUPAC—
SMILESC=C/C=C\C(C)C(OC(N)=O)C(C)C(O[Si](C)(C)C(C)(C)C)C(C)C/C(C)=C\C(C)C(O[Si](C)(C)C(C)(C)C)C(C)/C=C\[CH]CC(=O)CCC(=O)OCC
InChIInChI=1S/C44H80NO7Si2/c1-19-21-24-33(5)40(50-42(45)48)36(8)41(52-54(17,18)44(12,13)14)35(7)30-31(3)29-34(6)39(51-53(15,16)43(9,10)11)32(4)25-22-23-26-37(46)27-28-38(47)49-20-2/h19,21-25,29,32-36,39-41H,1,20,26-28,30H2,2-18H3,(H2,45,48)/b24-21-,25-22-,31-29-
InChIKeyQULHWAMEEKBRGB-QBIAQPAFSA-N
MW791.30 g/mol
LogP11.55
Rot. Bonds24

About CID 59991383

CID 59991383 (PubChem CID 59991383) has the molecular formula C44H80NO7Si2 and a molecular weight of 791.30 g/mol.

Molecular Properties

Compound NameCID 59991383
PubChem CID59991383
Molecular FormulaC44H80NO7Si2
Molecular Weight791.30 g/mol
Exact Mass790.55
IUPAC Name—
SMILESC=C/C=C\C(C)C(OC(N)=O)C(C)C(O[Si](C)(C)C(C)(C)C)C(C)C/C(C)=C\C(C)C(O[Si](C)(C)C(C)(C)C)C(C)/C=C\[CH]CC(=O)CCC(=O)OCC
InChIInChI=1S/C44H80NO7Si2/c1-19-21-24-33(5)40(50-42(45)48)36(8)41(52-54(17,18)44(12,13)14)35(7)30-31(3)29-34(6)39(51-53(15,16)43(9,10)11)32(4)25-22-23-26-37(46)27-28-38(47)49-20-2/h19,21-25,29,32-36,39-41H,1,20,26-28,30H2,2-18H3,(H2,45,48)/b24-21-,25-22-,31-29-
InChIKeyQULHWAMEEKBRGB-QBIAQPAFSA-N
XLogP11.55
TPSA114.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds24
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.30
LogP ≤ 511.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 59991383?
The IUPAC name of CID 59991383 (CID 59991383) is not available.
What is the SMILES notation for CID 59991383?
The canonical SMILES for CID 59991383 is C=C/C=C\C(C)C(OC(N)=O)C(C)C(O[Si](C)(C)C(C)(C)C)C(C)C/C(C)=C\C(C)C(O[Si](C)(C)C(C)(C)C)C(C)/C=C\[CH]CC(=O)CCC(=O)OCC.
What is the InChIKey of CID 59991383?
The InChIKey is QULHWAMEEKBRGB-QBIAQPAFSA-N. The full InChI is InChI=1S/C44H80NO7Si2/c1-19-21-24-33(5)40(50-42(45)48)36(8)41(52-54(17,18)44(12,13)14)35(7)30-31(3)29-34(6)39(51-53(15,16)43(9,10)11)32(4)25-22-23-26-37(46)27-28-38(47)49-20-2/h19,21-25,29,32-36,39-41H,1,20,26-28,30H2,2-18H3,(H2,45,48)/b24-21-,25-22-,31-29-.
What are the key properties of CID 59991383?
CID 59991383 has a molecular weight of 791.30 g/mol, XLogP of 11.55, 24 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59991383 is sourced from PubChem (CID 59991383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).