2,4,6,9-tetrahydroxy-7-methyl-2-(2-oxopropyl)phenalene-1,3-dione

C17H14O7 — CID 24854385

IUPAC2,4,6,9-tetrahydroxy-7-methyl-2-(2-oxopropyl)phenalene-1,3-dione
SMILESCC(=O)CC1(O)C(=O)c2c(O)cc(C)c3c(O)cc(O)c(c23)C1=O
InChIInChI=1S/C17H14O7/c1-6-3-8(19)12-14-11(6)9(20)4-10(21)13(14)16(23)17(24,15(12)22)5-7(2)18/h3-4,19-21,24H,5H2,1-2H3
InChIKeyTZARUQGWUTUJCN-UHFFFAOYSA-N
MW330.29 g/mol
LogP1.35
Rot. Bonds2

About 2,4,6,9-tetrahydroxy-7-methyl-2-(2-oxopropyl)phenalene-1,3-dione

2,4,6,9-tetrahydroxy-7-methyl-2-(2-oxopropyl)phenalene-1,3-dione (PubChem CID 24854385) has the molecular formula C17H14O7 and a molecular weight of 330.29 g/mol. Its IUPAC name is 2,4,6,9-tetrahydroxy-7-methyl-2-(2-oxopropyl)phenalene-1,3-dione.

Molecular Properties

Compound Name2,4,6,9-tetrahydroxy-7-methyl-2-(2-oxopropyl)phenalene-1,3-dione
PubChem CID24854385
Molecular FormulaC17H14O7
Molecular Weight330.29 g/mol
Exact Mass330.07
IUPAC Name2,4,6,9-tetrahydroxy-7-methyl-2-(2-oxopropyl)phenalene-1,3-dione
SMILESCC(=O)CC1(O)C(=O)c2c(O)cc(C)c3c(O)cc(O)c(c23)C1=O
InChIInChI=1S/C17H14O7/c1-6-3-8(19)12-14-11(6)9(20)4-10(21)13(14)16(23)17(24,15(12)22)5-7(2)18/h3-4,19-21,24H,5H2,1-2H3
InChIKeyTZARUQGWUTUJCN-UHFFFAOYSA-N
XLogP1.35
TPSA132.13 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.29
LogP ≤ 51.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4,6,9-tetrahydroxy-7-methyl-2-(2-oxopropyl)phenalene-1,3-dione?
The IUPAC name of 2,4,6,9-tetrahydroxy-7-methyl-2-(2-oxopropyl)phenalene-1,3-dione (CID 24854385) is 2,4,6,9-tetrahydroxy-7-methyl-2-(2-oxopropyl)phenalene-1,3-dione.
What is the SMILES notation for 2,4,6,9-tetrahydroxy-7-methyl-2-(2-oxopropyl)phenalene-1,3-dione?
The canonical SMILES for 2,4,6,9-tetrahydroxy-7-methyl-2-(2-oxopropyl)phenalene-1,3-dione is CC(=O)CC1(O)C(=O)c2c(O)cc(C)c3c(O)cc(O)c(c23)C1=O.
What is the InChIKey of 2,4,6,9-tetrahydroxy-7-methyl-2-(2-oxopropyl)phenalene-1,3-dione?
The InChIKey is TZARUQGWUTUJCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O7/c1-6-3-8(19)12-14-11(6)9(20)4-10(21)13(14)16(23)17(24,15(12)22)5-7(2)18/h3-4,19-21,24H,5H2,1-2H3.
What are the key properties of 2,4,6,9-tetrahydroxy-7-methyl-2-(2-oxopropyl)phenalene-1,3-dione?
2,4,6,9-tetrahydroxy-7-methyl-2-(2-oxopropyl)phenalene-1,3-dione has a molecular weight of 330.29 g/mol, XLogP of 1.35, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6,9-tetrahydroxy-7-methyl-2-(2-oxopropyl)phenalene-1,3-dione is sourced from PubChem (CID 24854385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).