(3-hydroxy-2-methylpyran-4-ylidene)oxidanium

C6H7O3+ — CID 58185787

IUPAC(3-hydroxy-2-methylpyran-4-ylidene)oxidanium
SMILES[H]/[O+]=c1\ccoc(C)c1O
InChIInChI=1S/C6H6O3/c1-4-6(8)5(7)2-3-9-4/h2-3,8H,1H3/p+1
InChIKeyXPCTZQVDEJYUGT-UHFFFAOYSA-O
MW127.12 g/mol
LogP0.30
Rot. Bonds

About (3-hydroxy-2-methylpyran-4-ylidene)oxidanium

(3-hydroxy-2-methylpyran-4-ylidene)oxidanium (PubChem CID 58185787) has the molecular formula C6H7O3+ and a molecular weight of 127.12 g/mol. Its IUPAC name is (3-hydroxy-2-methylpyran-4-ylidene)oxidanium.

Molecular Properties

Compound Name(3-hydroxy-2-methylpyran-4-ylidene)oxidanium
PubChem CID58185787
Molecular FormulaC6H7O3+
Molecular Weight127.12 g/mol
Exact Mass127.04
IUPAC Name(3-hydroxy-2-methylpyran-4-ylidene)oxidanium
SMILES[H]/[O+]=c1\ccoc(C)c1O
InChIInChI=1S/C6H6O3/c1-4-6(8)5(7)2-3-9-4/h2-3,8H,1H3/p+1
InChIKeyXPCTZQVDEJYUGT-UHFFFAOYSA-O
XLogP0.30
TPSA54.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.12
LogP ≤ 50.30
H-Bond Donors ≤ 51
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 (3-hydroxy-2-methylpyran-4-ylidene)oxidanium?
The IUPAC name of (3-hydroxy-2-methylpyran-4-ylidene)oxidanium (CID 58185787) is (3-hydroxy-2-methylpyran-4-ylidene)oxidanium.
What is the SMILES notation for (3-hydroxy-2-methylpyran-4-ylidene)oxidanium?
The canonical SMILES for (3-hydroxy-2-methylpyran-4-ylidene)oxidanium is [H]/[O+]=c1\ccoc(C)c1O.
What is the InChIKey of (3-hydroxy-2-methylpyran-4-ylidene)oxidanium?
The InChIKey is XPCTZQVDEJYUGT-UHFFFAOYSA-O. The full InChI is InChI=1S/C6H6O3/c1-4-6(8)5(7)2-3-9-4/h2-3,8H,1H3/p+1.
What are the key properties of (3-hydroxy-2-methylpyran-4-ylidene)oxidanium?
(3-hydroxy-2-methylpyran-4-ylidene)oxidanium has a molecular weight of 127.12 g/mol, XLogP of 0.30, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-2-methylpyran-4-ylidene)oxidanium is sourced from PubChem (CID 58185787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).