5-hydroxy-2-(3-hydroxy-5-oxooxolan-2-yl)naphthalene-1,4-dione

C14H10O6 — CID 14378506

IUPAC5-hydroxy-2-(3-hydroxy-5-oxooxolan-2-yl)naphthalene-1,4-dione
SMILESO=C1CC(O)C(C2=CC(=O)c3c(O)cccc3C2=O)O1
InChIInChI=1S/C14H10O6/c15-8-3-1-2-6-12(8)9(16)4-7(13(6)19)14-10(17)5-11(18)20-14/h1-4,10,14-15,17H,5H2
InChIKeyJUTDGBUUAXODBT-UHFFFAOYSA-N
MW274.23 g/mol
LogP0.37
Rot. Bonds1

About 5-hydroxy-2-(3-hydroxy-5-oxooxolan-2-yl)naphthalene-1,4-dione

5-hydroxy-2-(3-hydroxy-5-oxooxolan-2-yl)naphthalene-1,4-dione (PubChem CID 14378506) has the molecular formula C14H10O6 and a molecular weight of 274.23 g/mol. Its IUPAC name is 5-hydroxy-2-(3-hydroxy-5-oxooxolan-2-yl)naphthalene-1,4-dione.

Molecular Properties

Compound Name5-hydroxy-2-(3-hydroxy-5-oxooxolan-2-yl)naphthalene-1,4-dione
PubChem CID14378506
Molecular FormulaC14H10O6
Molecular Weight274.23 g/mol
Exact Mass274.05
IUPAC Name5-hydroxy-2-(3-hydroxy-5-oxooxolan-2-yl)naphthalene-1,4-dione
SMILESO=C1CC(O)C(C2=CC(=O)c3c(O)cccc3C2=O)O1
InChIInChI=1S/C14H10O6/c15-8-3-1-2-6-12(8)9(16)4-7(13(6)19)14-10(17)5-11(18)20-14/h1-4,10,14-15,17H,5H2
InChIKeyJUTDGBUUAXODBT-UHFFFAOYSA-N
XLogP0.37
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.23
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_D(1)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2-(3-hydroxy-5-oxooxolan-2-yl)naphthalene-1,4-dione?
The IUPAC name of 5-hydroxy-2-(3-hydroxy-5-oxooxolan-2-yl)naphthalene-1,4-dione (CID 14378506) is 5-hydroxy-2-(3-hydroxy-5-oxooxolan-2-yl)naphthalene-1,4-dione.
What is the SMILES notation for 5-hydroxy-2-(3-hydroxy-5-oxooxolan-2-yl)naphthalene-1,4-dione?
The canonical SMILES for 5-hydroxy-2-(3-hydroxy-5-oxooxolan-2-yl)naphthalene-1,4-dione is O=C1CC(O)C(C2=CC(=O)c3c(O)cccc3C2=O)O1.
What is the InChIKey of 5-hydroxy-2-(3-hydroxy-5-oxooxolan-2-yl)naphthalene-1,4-dione?
The InChIKey is JUTDGBUUAXODBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10O6/c15-8-3-1-2-6-12(8)9(16)4-7(13(6)19)14-10(17)5-11(18)20-14/h1-4,10,14-15,17H,5H2.
What are the key properties of 5-hydroxy-2-(3-hydroxy-5-oxooxolan-2-yl)naphthalene-1,4-dione?
5-hydroxy-2-(3-hydroxy-5-oxooxolan-2-yl)naphthalene-1,4-dione has a molecular weight of 274.23 g/mol, XLogP of 0.37, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2-(3-hydroxy-5-oxooxolan-2-yl)naphthalene-1,4-dione is sourced from PubChem (CID 14378506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).