3,8-bis(hydroxymethyl)-9,10-dioxoanthracene-2-carboxylic acid

C17H12O6 — CID 70252314

IUPAC3,8-bis(hydroxymethyl)-9,10-dioxoanthracene-2-carboxylic acid
SMILESO=C(O)c1cc2c(cc1CO)C(=O)c1cccc(CO)c1C2=O
InChIInChI=1S/C17H12O6/c18-6-8-2-1-3-10-14(8)16(21)13-5-11(17(22)23)9(7-19)4-12(13)15(10)20/h1-5,18-19H,6-7H2,(H,22,23)
InChIKeyJBVQINADVKNZJL-UHFFFAOYSA-N
MW312.28 g/mol
LogP1.14
Rot. Bonds3

About 3,8-bis(hydroxymethyl)-9,10-dioxoanthracene-2-carboxylic acid

3,8-bis(hydroxymethyl)-9,10-dioxoanthracene-2-carboxylic acid (PubChem CID 70252314) has the molecular formula C17H12O6 and a molecular weight of 312.28 g/mol. Its IUPAC name is 3,8-bis(hydroxymethyl)-9,10-dioxoanthracene-2-carboxylic acid.

Molecular Properties

Compound Name3,8-bis(hydroxymethyl)-9,10-dioxoanthracene-2-carboxylic acid
PubChem CID70252314
Molecular FormulaC17H12O6
Molecular Weight312.28 g/mol
Exact Mass312.06
IUPAC Name3,8-bis(hydroxymethyl)-9,10-dioxoanthracene-2-carboxylic acid
SMILESO=C(O)c1cc2c(cc1CO)C(=O)c1cccc(CO)c1C2=O
InChIInChI=1S/C17H12O6/c18-6-8-2-1-3-10-14(8)16(21)13-5-11(17(22)23)9(7-19)4-12(13)15(10)20/h1-5,18-19H,6-7H2,(H,22,23)
InChIKeyJBVQINADVKNZJL-UHFFFAOYSA-N
XLogP1.14
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.28
LogP ≤ 51.14
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 3,8-bis(hydroxymethyl)-9,10-dioxoanthracene-2-carboxylic acid?
The IUPAC name of 3,8-bis(hydroxymethyl)-9,10-dioxoanthracene-2-carboxylic acid (CID 70252314) is 3,8-bis(hydroxymethyl)-9,10-dioxoanthracene-2-carboxylic acid.
What is the SMILES notation for 3,8-bis(hydroxymethyl)-9,10-dioxoanthracene-2-carboxylic acid?
The canonical SMILES for 3,8-bis(hydroxymethyl)-9,10-dioxoanthracene-2-carboxylic acid is O=C(O)c1cc2c(cc1CO)C(=O)c1cccc(CO)c1C2=O.
What is the InChIKey of 3,8-bis(hydroxymethyl)-9,10-dioxoanthracene-2-carboxylic acid?
The InChIKey is JBVQINADVKNZJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12O6/c18-6-8-2-1-3-10-14(8)16(21)13-5-11(17(22)23)9(7-19)4-12(13)15(10)20/h1-5,18-19H,6-7H2,(H,22,23).
What are the key properties of 3,8-bis(hydroxymethyl)-9,10-dioxoanthracene-2-carboxylic acid?
3,8-bis(hydroxymethyl)-9,10-dioxoanthracene-2-carboxylic acid has a molecular weight of 312.28 g/mol, XLogP of 1.14, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8-bis(hydroxymethyl)-9,10-dioxoanthracene-2-carboxylic acid is sourced from PubChem (CID 70252314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).