CID 158421076

C21H18AlO6 — CID 158421076

IUPAC—
SMILESO=Cc1ccccc1O.O=Cc1ccccc1O.O=Cc1ccccc1O.[Al]
InChIInChI=1S/3C7H6O2.Al/c3*8-5-6-3-1-2-4-7(6)9;/h3*1-5,9H;
InChIKeyHAMOLPLYWCEPJJ-UHFFFAOYSA-N
MW393.35 g/mol
LogP3.23
Rot. Bonds3

About CID 158421076

CID 158421076 (PubChem CID 158421076) has the molecular formula C21H18AlO6 and a molecular weight of 393.35 g/mol.

Molecular Properties

Compound NameCID 158421076
PubChem CID158421076
Molecular FormulaC21H18AlO6
Molecular Weight393.35 g/mol
Exact Mass393.09
IUPAC Name—
SMILESO=Cc1ccccc1O.O=Cc1ccccc1O.O=Cc1ccccc1O.[Al]
InChIInChI=1S/3C7H6O2.Al/c3*8-5-6-3-1-2-4-7(6)9;/h3*1-5,9H;
InChIKeyHAMOLPLYWCEPJJ-UHFFFAOYSA-N
XLogP3.23
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.35
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 158421076?
The IUPAC name of CID 158421076 (CID 158421076) is not available.
What is the SMILES notation for CID 158421076?
The canonical SMILES for CID 158421076 is O=Cc1ccccc1O.O=Cc1ccccc1O.O=Cc1ccccc1O.[Al].
What is the InChIKey of CID 158421076?
The InChIKey is HAMOLPLYWCEPJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/3C7H6O2.Al/c3*8-5-6-3-1-2-4-7(6)9;/h3*1-5,9H;.
What are the key properties of CID 158421076?
CID 158421076 has a molecular weight of 393.35 g/mol, XLogP of 3.23, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158421076 is sourced from PubChem (CID 158421076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).