5-hydroxy-2-(hydroxymethyl)pyran-4-one;1-methylpyrene-2,5-diol

C23H18O6 — CID 174717386

IUPAC5-hydroxy-2-(hydroxymethyl)pyran-4-one;1-methylpyrene-2,5-diol
SMILESCc1c(O)cc2cc(O)c3cccc4ccc1c2c43.O=c1cc(CO)occ1O
InChIInChI=1S/C17H12O2.C6H6O4/c1-9-12-6-5-10-3-2-4-13-15(19)8-11(7-14(9)18)17(12)16(10)13;7-2-4-1-5(8)6(9)3-10-4/h2-8,18-19H,1H3;1,3,7,9H,2H2
InChIKeyIWBOHUBOLWZTMF-UHFFFAOYSA-N
MW390.39 g/mol
LogP4.14
Rot. Bonds1

About 5-hydroxy-2-(hydroxymethyl)pyran-4-one;1-methylpyrene-2,5-diol

5-hydroxy-2-(hydroxymethyl)pyran-4-one;1-methylpyrene-2,5-diol (PubChem CID 174717386) has the molecular formula C23H18O6 and a molecular weight of 390.39 g/mol. Its IUPAC name is 5-hydroxy-2-(hydroxymethyl)pyran-4-one;1-methylpyrene-2,5-diol.

Molecular Properties

Compound Name5-hydroxy-2-(hydroxymethyl)pyran-4-one;1-methylpyrene-2,5-diol
PubChem CID174717386
Molecular FormulaC23H18O6
Molecular Weight390.39 g/mol
Exact Mass390.11
IUPAC Name5-hydroxy-2-(hydroxymethyl)pyran-4-one;1-methylpyrene-2,5-diol
SMILESCc1c(O)cc2cc(O)c3cccc4ccc1c2c43.O=c1cc(CO)occ1O
InChIInChI=1S/C17H12O2.C6H6O4/c1-9-12-6-5-10-3-2-4-13-15(19)8-11(7-14(9)18)17(12)16(10)13;7-2-4-1-5(8)6(9)3-10-4/h2-8,18-19H,1H3;1,3,7,9H,2H2
InChIKeyIWBOHUBOLWZTMF-UHFFFAOYSA-N
XLogP4.14
TPSA111.13 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.39
LogP ≤ 54.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2-(hydroxymethyl)pyran-4-one;1-methylpyrene-2,5-diol?
The IUPAC name of 5-hydroxy-2-(hydroxymethyl)pyran-4-one;1-methylpyrene-2,5-diol (CID 174717386) is 5-hydroxy-2-(hydroxymethyl)pyran-4-one;1-methylpyrene-2,5-diol.
What is the SMILES notation for 5-hydroxy-2-(hydroxymethyl)pyran-4-one;1-methylpyrene-2,5-diol?
The canonical SMILES for 5-hydroxy-2-(hydroxymethyl)pyran-4-one;1-methylpyrene-2,5-diol is Cc1c(O)cc2cc(O)c3cccc4ccc1c2c43.O=c1cc(CO)occ1O.
What is the InChIKey of 5-hydroxy-2-(hydroxymethyl)pyran-4-one;1-methylpyrene-2,5-diol?
The InChIKey is IWBOHUBOLWZTMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12O2.C6H6O4/c1-9-12-6-5-10-3-2-4-13-15(19)8-11(7-14(9)18)17(12)16(10)13;7-2-4-1-5(8)6(9)3-10-4/h2-8,18-19H,1H3;1,3,7,9H,2H2.
What are the key properties of 5-hydroxy-2-(hydroxymethyl)pyran-4-one;1-methylpyrene-2,5-diol?
5-hydroxy-2-(hydroxymethyl)pyran-4-one;1-methylpyrene-2,5-diol has a molecular weight of 390.39 g/mol, XLogP of 4.14, 1 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2-(hydroxymethyl)pyran-4-one;1-methylpyrene-2,5-diol is sourced from PubChem (CID 174717386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).