calcium bis(3-acetyloxy-4-methoxybenzeneselenonate)

C18H18CaO12Se2 — CID 24834699

IUPACcalcium bis(3-acetyloxy-4-methoxybenzeneselenonate)
SMILESCOc1ccc([Se](=O)(=O)[O-])cc1OC(C)=O.COc1ccc([Se](=O)(=O)[O-])cc1OC(C)=O.[Ca+2]
InChIInChI=1S/2C9H10O6Se.Ca/c2*1-6(10)15-9-5-7(16(11,12)13)3-4-8(9)14-2;/h2*3-5H,1-2H3,(H,11,12,13);/q;;+2/p-2
InChIKeyXTJJQVRMOMPDRT-UHFFFAOYSA-L
MW624.33 g/mol
LogP-2.41
Rot. Bonds6

About calcium bis(3-acetyloxy-4-methoxybenzeneselenonate)

calcium bis(3-acetyloxy-4-methoxybenzeneselenonate) (PubChem CID 24834699) has the molecular formula C18H18CaO12Se2 and a molecular weight of 624.33 g/mol. Its IUPAC name is calcium bis(3-acetyloxy-4-methoxybenzeneselenonate).

Molecular Properties

Compound Namecalcium bis(3-acetyloxy-4-methoxybenzeneselenonate)
PubChem CID24834699
Molecular FormulaC18H18CaO12Se2
Molecular Weight624.33 g/mol
Exact Mass625.88
IUPAC Namecalcium bis(3-acetyloxy-4-methoxybenzeneselenonate)
SMILESCOc1ccc([Se](=O)(=O)[O-])cc1OC(C)=O.COc1ccc([Se](=O)(=O)[O-])cc1OC(C)=O.[Ca+2]
InChIInChI=1S/2C9H10O6Se.Ca/c2*1-6(10)15-9-5-7(16(11,12)13)3-4-8(9)14-2;/h2*3-5H,1-2H3,(H,11,12,13);/q;;+2/p-2
InChIKeyXTJJQVRMOMPDRT-UHFFFAOYSA-L
XLogP-2.41
TPSA185.46 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.33
LogP ≤ 5-2.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of calcium bis(3-acetyloxy-4-methoxybenzeneselenonate)?
The IUPAC name of calcium bis(3-acetyloxy-4-methoxybenzeneselenonate) (CID 24834699) is calcium bis(3-acetyloxy-4-methoxybenzeneselenonate).
What is the SMILES notation for calcium bis(3-acetyloxy-4-methoxybenzeneselenonate)?
The canonical SMILES for calcium bis(3-acetyloxy-4-methoxybenzeneselenonate) is COc1ccc([Se](=O)(=O)[O-])cc1OC(C)=O.COc1ccc([Se](=O)(=O)[O-])cc1OC(C)=O.[Ca+2].
What is the InChIKey of calcium bis(3-acetyloxy-4-methoxybenzeneselenonate)?
The InChIKey is XTJJQVRMOMPDRT-UHFFFAOYSA-L. The full InChI is InChI=1S/2C9H10O6Se.Ca/c2*1-6(10)15-9-5-7(16(11,12)13)3-4-8(9)14-2;/h2*3-5H,1-2H3,(H,11,12,13);/q;;+2/p-2.
What are the key properties of calcium bis(3-acetyloxy-4-methoxybenzeneselenonate)?
calcium bis(3-acetyloxy-4-methoxybenzeneselenonate) has a molecular weight of 624.33 g/mol, XLogP of -2.41, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis(3-acetyloxy-4-methoxybenzeneselenonate) is sourced from PubChem (CID 24834699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).