1,5,8-trihydroxy-3-methyl-9,10-dioxoanthracene-2-carboxylic acid

C16H10O7 — CID 162872579

IUPAC1,5,8-trihydroxy-3-methyl-9,10-dioxoanthracene-2-carboxylic acid
SMILESCc1cc2c(c(O)c1C(=O)O)C(=O)c1c(O)ccc(O)c1C2=O
InChIInChI=1S/C16H10O7/c1-5-4-6-10(14(20)9(5)16(22)23)15(21)12-8(18)3-2-7(17)11(12)13(6)19/h2-4,17-18,20H,1H3,(H,22,23)
InChIKeyJOTYCMRVUKRIRC-UHFFFAOYSA-N
MW314.25 g/mol
LogP1.59
Rot. Bonds1

About 1,5,8-trihydroxy-3-methyl-9,10-dioxoanthracene-2-carboxylic acid

1,5,8-trihydroxy-3-methyl-9,10-dioxoanthracene-2-carboxylic acid (PubChem CID 162872579) has the molecular formula C16H10O7 and a molecular weight of 314.25 g/mol. Its IUPAC name is 1,5,8-trihydroxy-3-methyl-9,10-dioxoanthracene-2-carboxylic acid.

Molecular Properties

Compound Name1,5,8-trihydroxy-3-methyl-9,10-dioxoanthracene-2-carboxylic acid
PubChem CID162872579
Molecular FormulaC16H10O7
Molecular Weight314.25 g/mol
Exact Mass314.04
IUPAC Name1,5,8-trihydroxy-3-methyl-9,10-dioxoanthracene-2-carboxylic acid
SMILESCc1cc2c(c(O)c1C(=O)O)C(=O)c1c(O)ccc(O)c1C2=O
InChIInChI=1S/C16H10O7/c1-5-4-6-10(14(20)9(5)16(22)23)15(21)12-8(18)3-2-7(17)11(12)13(6)19/h2-4,17-18,20H,1H3,(H,22,23)
InChIKeyJOTYCMRVUKRIRC-UHFFFAOYSA-N
XLogP1.59
TPSA132.13 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.25
LogP ≤ 51.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,5,8-trihydroxy-3-methyl-9,10-dioxoanthracene-2-carboxylic acid?
The IUPAC name of 1,5,8-trihydroxy-3-methyl-9,10-dioxoanthracene-2-carboxylic acid (CID 162872579) is 1,5,8-trihydroxy-3-methyl-9,10-dioxoanthracene-2-carboxylic acid.
What is the SMILES notation for 1,5,8-trihydroxy-3-methyl-9,10-dioxoanthracene-2-carboxylic acid?
The canonical SMILES for 1,5,8-trihydroxy-3-methyl-9,10-dioxoanthracene-2-carboxylic acid is Cc1cc2c(c(O)c1C(=O)O)C(=O)c1c(O)ccc(O)c1C2=O.
What is the InChIKey of 1,5,8-trihydroxy-3-methyl-9,10-dioxoanthracene-2-carboxylic acid?
The InChIKey is JOTYCMRVUKRIRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10O7/c1-5-4-6-10(14(20)9(5)16(22)23)15(21)12-8(18)3-2-7(17)11(12)13(6)19/h2-4,17-18,20H,1H3,(H,22,23).
What are the key properties of 1,5,8-trihydroxy-3-methyl-9,10-dioxoanthracene-2-carboxylic acid?
1,5,8-trihydroxy-3-methyl-9,10-dioxoanthracene-2-carboxylic acid has a molecular weight of 314.25 g/mol, XLogP of 1.59, 1 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5,8-trihydroxy-3-methyl-9,10-dioxoanthracene-2-carboxylic acid is sourced from PubChem (CID 162872579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).