3,8-dihydroxy-9,10-dioxo-1-(213C)propylanthracene-2-carboxylic acid

C18H14O6 — CID 10735496

IUPAC3,8-dihydroxy-9,10-dioxo-1-(213C)propylanthracene-2-carboxylic acid
SMILESC[13CH2]C[13c]1c([13C](=O)O)[13c](O)c[13c]2c1[13C](=O)c1[13c](O)c[13cH]c[13c]1C2=O
InChIInChI=1S/C18H14O6/c1-2-4-8-13-10(7-12(20)15(8)18(23)24)16(21)9-5-3-6-11(19)14(9)17(13)22/h3,5-7,19-20H,2,4H2,1H3,(H,23,24)/i2+1,3+1,8+1,9+1,10+1,11+1,12+1,17+1,18+1
InChIKeyFNFBCXUSCQLQFP-WADLBRTLSA-N
MW335.24 g/mol
LogP2.52
Rot. Bonds3

About 3,8-dihydroxy-9,10-dioxo-1-(213C)propylanthracene-2-carboxylic acid

3,8-dihydroxy-9,10-dioxo-1-(213C)propylanthracene-2-carboxylic acid (PubChem CID 10735496) has the molecular formula C18H14O6 and a molecular weight of 335.24 g/mol. Its IUPAC name is 3,8-dihydroxy-9,10-dioxo-1-(213C)propylanthracene-2-carboxylic acid.

Molecular Properties

Compound Name3,8-dihydroxy-9,10-dioxo-1-(213C)propylanthracene-2-carboxylic acid
PubChem CID10735496
Molecular FormulaC18H14O6
Molecular Weight335.24 g/mol
Exact Mass335.11
IUPAC Name3,8-dihydroxy-9,10-dioxo-1-(213C)propylanthracene-2-carboxylic acid
SMILESC[13CH2]C[13c]1c([13C](=O)O)[13c](O)c[13c]2c1[13C](=O)c1[13c](O)c[13cH]c[13c]1C2=O
InChIInChI=1S/C18H14O6/c1-2-4-8-13-10(7-12(20)15(8)18(23)24)16(21)9-5-3-6-11(19)14(9)17(13)22/h3,5-7,19-20H,2,4H2,1H3,(H,23,24)/i2+1,3+1,8+1,9+1,10+1,11+1,12+1,17+1,18+1
InChIKeyFNFBCXUSCQLQFP-WADLBRTLSA-N
XLogP2.52
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.24
LogP ≤ 52.52
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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Related Compounds

10-hydroxy-4-methyl-2-propylnaphtho[2,3-g][1]benzofuran-6,11-dione
CID 122183453
4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylic acid
CID 159899695
magnesium 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylic acid
CID 42646237
2-ethyl-1,8-dihydroxy-3-methylanthracene-9,10-dione
CID 22833213
potassium 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylate
CID 42646236
2,3-dihydroxy-9,10-dioxoanthracene-1-carboxylic acid
CID 68853397
3-butoxy-8-hydroxy-1-methylanthracene-9,10-dione
CID 167231252
4,5-dihydroxy-9,10-dioxoanthracene-2-carboxamide
CID 54404292
(4,5-dihydroxy-9,10-dioxoanthracen-2-yl)methyl-methyl-dioctylazanium bromide
CID 162675743
(2S)-2-amino-3-methylbutanoic acid;4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylic acid
CID 89497215
4-ethoxycarbonyl-8-hydroxy-9,10-dioxoanthracene-2-carboxylic acid
CID 54597552
8-hydroxy-4,9-dioxobenzo[f][1]benzothiole-2-carboxylic acid
CID 118707762

Frequently Asked Questions

What is the IUPAC name of 3,8-dihydroxy-9,10-dioxo-1-(213C)propylanthracene-2-carboxylic acid?
The IUPAC name of 3,8-dihydroxy-9,10-dioxo-1-(213C)propylanthracene-2-carboxylic acid (CID 10735496) is 3,8-dihydroxy-9,10-dioxo-1-(213C)propylanthracene-2-carboxylic acid.
What is the SMILES notation for 3,8-dihydroxy-9,10-dioxo-1-(213C)propylanthracene-2-carboxylic acid?
The canonical SMILES for 3,8-dihydroxy-9,10-dioxo-1-(213C)propylanthracene-2-carboxylic acid is C[13CH2]C[13c]1c([13C](=O)O)[13c](O)c[13c]2c1[13C](=O)c1[13c](O)c[13cH]c[13c]1C2=O.
What is the InChIKey of 3,8-dihydroxy-9,10-dioxo-1-(213C)propylanthracene-2-carboxylic acid?
The InChIKey is FNFBCXUSCQLQFP-WADLBRTLSA-N. The full InChI is InChI=1S/C18H14O6/c1-2-4-8-13-10(7-12(20)15(8)18(23)24)16(21)9-5-3-6-11(19)14(9)17(13)22/h3,5-7,19-20H,2,4H2,1H3,(H,23,24)/i2+1,3+1,8+1,9+1,10+1,11+1,12+1,17+1,18+1.
What are the key properties of 3,8-dihydroxy-9,10-dioxo-1-(213C)propylanthracene-2-carboxylic acid?
3,8-dihydroxy-9,10-dioxo-1-(213C)propylanthracene-2-carboxylic acid has a molecular weight of 335.24 g/mol, XLogP of 2.52, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8-dihydroxy-9,10-dioxo-1-(213C)propylanthracene-2-carboxylic acid is sourced from PubChem (CID 10735496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).