CID 59901531

C26H48O6Si+ — CID 59901531

IUPAC—
SMILESCCCCCCCC1(CC[C@@H]2[C@@H](C/C=C\CCCC(=O)[OH2+])[C@@H](O)C[C@H]2O[Si](C)C)OCCO1
InChIInChI=1S/C26H47O6Si/c1-4-5-6-9-12-16-26(30-18-19-31-26)17-15-22-21(13-10-7-8-11-14-25(28)29)23(27)20-24(22)32-33(2)3/h7,10,21-24,27H,4-6,8-9,11-20H2,1-3H3,(H,28,29)/p+1/b10-7-/t21-,22-,23+,24-/m1/s1
InChIKeyWZXBWMYFYPPFBK-GNAVLMGBSA-O
MW484.75 g/mol
LogP4.87
Rot. Bonds17

About CID 59901531

CID 59901531 (PubChem CID 59901531) has the molecular formula C26H48O6Si+ and a molecular weight of 484.75 g/mol.

Molecular Properties

Compound NameCID 59901531
PubChem CID59901531
Molecular FormulaC26H48O6Si+
Molecular Weight484.75 g/mol
Exact Mass484.32
IUPAC Name—
SMILESCCCCCCCC1(CC[C@@H]2[C@@H](C/C=C\CCCC(=O)[OH2+])[C@@H](O)C[C@H]2O[Si](C)C)OCCO1
InChIInChI=1S/C26H47O6Si/c1-4-5-6-9-12-16-26(30-18-19-31-26)17-15-22-21(13-10-7-8-11-14-25(28)29)23(27)20-24(22)32-33(2)3/h7,10,21-24,27H,4-6,8-9,11-20H2,1-3H3,(H,28,29)/p+1/b10-7-/t21-,22-,23+,24-/m1/s1
InChIKeyWZXBWMYFYPPFBK-GNAVLMGBSA-O
XLogP4.87
TPSA87.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.75
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 59901531?
The IUPAC name of CID 59901531 (CID 59901531) is not available.
What is the SMILES notation for CID 59901531?
The canonical SMILES for CID 59901531 is CCCCCCCC1(CC[C@@H]2[C@@H](C/C=C\CCCC(=O)[OH2+])[C@@H](O)C[C@H]2O[Si](C)C)OCCO1.
What is the InChIKey of CID 59901531?
The InChIKey is WZXBWMYFYPPFBK-GNAVLMGBSA-O. The full InChI is InChI=1S/C26H47O6Si/c1-4-5-6-9-12-16-26(30-18-19-31-26)17-15-22-21(13-10-7-8-11-14-25(28)29)23(27)20-24(22)32-33(2)3/h7,10,21-24,27H,4-6,8-9,11-20H2,1-3H3,(H,28,29)/p+1/b10-7-/t21-,22-,23+,24-/m1/s1.
What are the key properties of CID 59901531?
CID 59901531 has a molecular weight of 484.75 g/mol, XLogP of 4.87, 17 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59901531 is sourced from PubChem (CID 59901531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).