2-(9,10-dioxoanthracen-2-yl)-3-hydroxy-2-(hydroxymethyl)propanoic acid

C18H14O6 — CID 130294759

IUPAC2-(9,10-dioxoanthracen-2-yl)-3-hydroxy-2-(hydroxymethyl)propanoic acid
SMILESO=C1c2ccccc2C(=O)c2cc(C(CO)(CO)C(=O)O)ccc21
InChIInChI=1S/C18H14O6/c19-8-18(9-20,17(23)24)10-5-6-13-14(7-10)16(22)12-4-2-1-3-11(12)15(13)21/h1-7,19-20H,8-9H2,(H,23,24)
InChIKeyRESYNLFGDAUFNS-UHFFFAOYSA-N
MW326.30 g/mol
LogP0.77
Rot. Bonds4

About 2-(9,10-dioxoanthracen-2-yl)-3-hydroxy-2-(hydroxymethyl)propanoic acid

2-(9,10-dioxoanthracen-2-yl)-3-hydroxy-2-(hydroxymethyl)propanoic acid (PubChem CID 130294759) has the molecular formula C18H14O6 and a molecular weight of 326.30 g/mol. Its IUPAC name is 2-(9,10-dioxoanthracen-2-yl)-3-hydroxy-2-(hydroxymethyl)propanoic acid.

Molecular Properties

Compound Name2-(9,10-dioxoanthracen-2-yl)-3-hydroxy-2-(hydroxymethyl)propanoic acid
PubChem CID130294759
Molecular FormulaC18H14O6
Molecular Weight326.30 g/mol
Exact Mass326.08
IUPAC Name2-(9,10-dioxoanthracen-2-yl)-3-hydroxy-2-(hydroxymethyl)propanoic acid
SMILESO=C1c2ccccc2C(=O)c2cc(C(CO)(CO)C(=O)O)ccc21
InChIInChI=1S/C18H14O6/c19-8-18(9-20,17(23)24)10-5-6-13-14(7-10)16(22)12-4-2-1-3-11(12)15(13)21/h1-7,19-20H,8-9H2,(H,23,24)
InChIKeyRESYNLFGDAUFNS-UHFFFAOYSA-N
XLogP0.77
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.30
LogP ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(9,10-dioxoanthracen-2-yl)-3-hydroxy-2-(hydroxymethyl)propanoic acid?
The IUPAC name of 2-(9,10-dioxoanthracen-2-yl)-3-hydroxy-2-(hydroxymethyl)propanoic acid (CID 130294759) is 2-(9,10-dioxoanthracen-2-yl)-3-hydroxy-2-(hydroxymethyl)propanoic acid.
What is the SMILES notation for 2-(9,10-dioxoanthracen-2-yl)-3-hydroxy-2-(hydroxymethyl)propanoic acid?
The canonical SMILES for 2-(9,10-dioxoanthracen-2-yl)-3-hydroxy-2-(hydroxymethyl)propanoic acid is O=C1c2ccccc2C(=O)c2cc(C(CO)(CO)C(=O)O)ccc21.
What is the InChIKey of 2-(9,10-dioxoanthracen-2-yl)-3-hydroxy-2-(hydroxymethyl)propanoic acid?
The InChIKey is RESYNLFGDAUFNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14O6/c19-8-18(9-20,17(23)24)10-5-6-13-14(7-10)16(22)12-4-2-1-3-11(12)15(13)21/h1-7,19-20H,8-9H2,(H,23,24).
What are the key properties of 2-(9,10-dioxoanthracen-2-yl)-3-hydroxy-2-(hydroxymethyl)propanoic acid?
2-(9,10-dioxoanthracen-2-yl)-3-hydroxy-2-(hydroxymethyl)propanoic acid has a molecular weight of 326.30 g/mol, XLogP of 0.77, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9,10-dioxoanthracen-2-yl)-3-hydroxy-2-(hydroxymethyl)propanoic acid is sourced from PubChem (CID 130294759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).