4-methoxy-2-(4-methoxyphenyl)cyclohepta[b]pyran-1-ium-9-one perchlorate

C18H15ClO8 — CID 11794967

IUPAC4-methoxy-2-(4-methoxyphenyl)cyclohepta[b]pyran-1-ium-9-one perchlorate
SMILESCOc1ccc(-c2cc(OC)c3ccccc(=O)c3[o+]2)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C18H15O4.ClHO4/c1-20-13-9-7-12(8-10-13)16-11-17(21-2)14-5-3-4-6-15(19)18(14)22-16;2-1(3,4)5/h3-11H,1-2H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyOVMGOGKGUDCXGL-UHFFFAOYSA-M
MW394.76 g/mol
LogP-1.00
Rot. Bonds3

About 4-methoxy-2-(4-methoxyphenyl)cyclohepta[b]pyran-1-ium-9-one perchlorate

4-methoxy-2-(4-methoxyphenyl)cyclohepta[b]pyran-1-ium-9-one perchlorate (PubChem CID 11794967) has the molecular formula C18H15ClO8 and a molecular weight of 394.76 g/mol. Its IUPAC name is 4-methoxy-2-(4-methoxyphenyl)cyclohepta[b]pyran-1-ium-9-one perchlorate.

Molecular Properties

Compound Name4-methoxy-2-(4-methoxyphenyl)cyclohepta[b]pyran-1-ium-9-one perchlorate
PubChem CID11794967
Molecular FormulaC18H15ClO8
Molecular Weight394.76 g/mol
Exact Mass394.05
IUPAC Name4-methoxy-2-(4-methoxyphenyl)cyclohepta[b]pyran-1-ium-9-one perchlorate
SMILESCOc1ccc(-c2cc(OC)c3ccccc(=O)c3[o+]2)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C18H15O4.ClHO4/c1-20-13-9-7-12(8-10-13)16-11-17(21-2)14-5-3-4-6-15(19)18(14)22-16;2-1(3,4)5/h3-11H,1-2H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyOVMGOGKGUDCXGL-UHFFFAOYSA-M
XLogP-1.00
TPSA139.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.76
LogP ≤ 5-1.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-(4-methoxyphenyl)cyclohepta[b]pyran-1-ium-9-one perchlorate?
The IUPAC name of 4-methoxy-2-(4-methoxyphenyl)cyclohepta[b]pyran-1-ium-9-one perchlorate (CID 11794967) is 4-methoxy-2-(4-methoxyphenyl)cyclohepta[b]pyran-1-ium-9-one perchlorate.
What is the SMILES notation for 4-methoxy-2-(4-methoxyphenyl)cyclohepta[b]pyran-1-ium-9-one perchlorate?
The canonical SMILES for 4-methoxy-2-(4-methoxyphenyl)cyclohepta[b]pyran-1-ium-9-one perchlorate is COc1ccc(-c2cc(OC)c3ccccc(=O)c3[o+]2)cc1.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 4-methoxy-2-(4-methoxyphenyl)cyclohepta[b]pyran-1-ium-9-one perchlorate?
The InChIKey is OVMGOGKGUDCXGL-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H15O4.ClHO4/c1-20-13-9-7-12(8-10-13)16-11-17(21-2)14-5-3-4-6-15(19)18(14)22-16;2-1(3,4)5/h3-11H,1-2H3;(H,2,3,4,5)/q+1;/p-1.
What are the key properties of 4-methoxy-2-(4-methoxyphenyl)cyclohepta[b]pyran-1-ium-9-one perchlorate?
4-methoxy-2-(4-methoxyphenyl)cyclohepta[b]pyran-1-ium-9-one perchlorate has a molecular weight of 394.76 g/mol, XLogP of -1.00, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-(4-methoxyphenyl)cyclohepta[b]pyran-1-ium-9-one perchlorate is sourced from PubChem (CID 11794967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).