1-(hydroxymethyl)-2,4-dimethoxyanthracene-9,10-dione

C17H14O5 — CID 86099558

IUPAC1-(hydroxymethyl)-2,4-dimethoxyanthracene-9,10-dione
SMILESCOc1cc(OC)c2c(c1CO)C(=O)c1ccccc1C2=O
InChIInChI=1S/C17H14O5/c1-21-12-7-13(22-2)15-14(11(12)8-18)16(19)9-5-3-4-6-10(9)17(15)20/h3-7,18H,8H2,1-2H3
InChIKeyKPPXQIWTJXUVSU-UHFFFAOYSA-N
MW298.29 g/mol
LogP1.97
Rot. Bonds3

About 1-(hydroxymethyl)-2,4-dimethoxyanthracene-9,10-dione

1-(hydroxymethyl)-2,4-dimethoxyanthracene-9,10-dione (PubChem CID 86099558) has the molecular formula C17H14O5 and a molecular weight of 298.29 g/mol. Its IUPAC name is 1-(hydroxymethyl)-2,4-dimethoxyanthracene-9,10-dione.

Molecular Properties

Compound Name1-(hydroxymethyl)-2,4-dimethoxyanthracene-9,10-dione
PubChem CID86099558
Molecular FormulaC17H14O5
Molecular Weight298.29 g/mol
Exact Mass298.08
IUPAC Name1-(hydroxymethyl)-2,4-dimethoxyanthracene-9,10-dione
SMILESCOc1cc(OC)c2c(c1CO)C(=O)c1ccccc1C2=O
InChIInChI=1S/C17H14O5/c1-21-12-7-13(22-2)15-14(11(12)8-18)16(19)9-5-3-4-6-10(9)17(15)20/h3-7,18H,8H2,1-2H3
InChIKeyKPPXQIWTJXUVSU-UHFFFAOYSA-N
XLogP1.97
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.29
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,3-dimethoxynaphthalene-1,4-dione;ethane
CID 144726564
(4,6-dimethoxy-3-phenyl-1H-indol-7-yl)methanol
CID 86172085
1-(dimethylamino)-4-methoxyanthracene-9,10-dione
CID 12750463
[2-[3-(hydroxymethyl)-4-methoxy-2-methyl-6-phenylphenyl]phenyl]methanol
CID 141218229
8-hydroxy-3-(hydroxymethyl)-1,5-dimethoxyanthracene-9,10-dione
CID 95931046
2-(2-hydroxyethyl)-3-methoxynaphthalene-1,4-dione
CID 10198526
2-hydroxy-3-methoxy-9,10-dioxoanthracene-1-carbaldehyde
CID 11550926
1-(2-hydroxyethoxy)-5-methoxyanthracene-9,10-dione
CID 90269328
1-(hydroxymethyl)-3-methylanthracene-9,10-dione
CID 44633964
N-[2-[(4-methoxy-9,10-dioxoanthracen-1-yl)amino]ethyl]acetamide
CID 13380581
1,4-dimethoxy-5H-benzo[b]carbazole-6,11-dione
CID 118713421
1,5-dimethoxyfluoren-9-one
CID 19594782

Frequently Asked Questions

What is the IUPAC name of 1-(hydroxymethyl)-2,4-dimethoxyanthracene-9,10-dione?
The IUPAC name of 1-(hydroxymethyl)-2,4-dimethoxyanthracene-9,10-dione (CID 86099558) is 1-(hydroxymethyl)-2,4-dimethoxyanthracene-9,10-dione.
What is the SMILES notation for 1-(hydroxymethyl)-2,4-dimethoxyanthracene-9,10-dione?
The canonical SMILES for 1-(hydroxymethyl)-2,4-dimethoxyanthracene-9,10-dione is COc1cc(OC)c2c(c1CO)C(=O)c1ccccc1C2=O.
What is the InChIKey of 1-(hydroxymethyl)-2,4-dimethoxyanthracene-9,10-dione?
The InChIKey is KPPXQIWTJXUVSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O5/c1-21-12-7-13(22-2)15-14(11(12)8-18)16(19)9-5-3-4-6-10(9)17(15)20/h3-7,18H,8H2,1-2H3.
What are the key properties of 1-(hydroxymethyl)-2,4-dimethoxyanthracene-9,10-dione?
1-(hydroxymethyl)-2,4-dimethoxyanthracene-9,10-dione has a molecular weight of 298.29 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(hydroxymethyl)-2,4-dimethoxyanthracene-9,10-dione is sourced from PubChem (CID 86099558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).