(5-methyl-4-oxopyran-3-yl)oxidanium

C6H7O3+ — CID 147998315

IUPAC(5-methyl-4-oxopyran-3-yl)oxidanium
SMILESCc1cocc([OH2+])c1=O
InChIInChI=1S/C6H6O3/c1-4-2-9-3-5(7)6(4)8/h2-3,7H,1H3/p+1
InChIKeyIWKXXMBGUWZVMK-UHFFFAOYSA-O
MW127.12 g/mol
LogP0.39
Rot. Bonds

About (5-methyl-4-oxopyran-3-yl)oxidanium

(5-methyl-4-oxopyran-3-yl)oxidanium (PubChem CID 147998315) has the molecular formula C6H7O3+ and a molecular weight of 127.12 g/mol. Its IUPAC name is (5-methyl-4-oxopyran-3-yl)oxidanium.

Molecular Properties

Compound Name(5-methyl-4-oxopyran-3-yl)oxidanium
PubChem CID147998315
Molecular FormulaC6H7O3+
Molecular Weight127.12 g/mol
Exact Mass127.04
IUPAC Name(5-methyl-4-oxopyran-3-yl)oxidanium
SMILESCc1cocc([OH2+])c1=O
InChIInChI=1S/C6H6O3/c1-4-2-9-3-5(7)6(4)8/h2-3,7H,1H3/p+1
InChIKeyIWKXXMBGUWZVMK-UHFFFAOYSA-O
XLogP0.39
TPSA53.11 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.12
LogP ≤ 50.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (5-methyl-4-oxopyran-3-yl)oxidanium?
The IUPAC name of (5-methyl-4-oxopyran-3-yl)oxidanium (CID 147998315) is (5-methyl-4-oxopyran-3-yl)oxidanium.
What is the SMILES notation for (5-methyl-4-oxopyran-3-yl)oxidanium?
The canonical SMILES for (5-methyl-4-oxopyran-3-yl)oxidanium is Cc1cocc([OH2+])c1=O.
What is the InChIKey of (5-methyl-4-oxopyran-3-yl)oxidanium?
The InChIKey is IWKXXMBGUWZVMK-UHFFFAOYSA-O. The full InChI is InChI=1S/C6H6O3/c1-4-2-9-3-5(7)6(4)8/h2-3,7H,1H3/p+1.
What are the key properties of (5-methyl-4-oxopyran-3-yl)oxidanium?
(5-methyl-4-oxopyran-3-yl)oxidanium has a molecular weight of 127.12 g/mol, XLogP of 0.39, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-4-oxopyran-3-yl)oxidanium is sourced from PubChem (CID 147998315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).