5,8-dihydroxy-2-(hydroxymethyl)-1-methoxyanthracene-9,10-dione

C16H12O6 — CID 162987368

IUPAC5,8-dihydroxy-2-(hydroxymethyl)-1-methoxyanthracene-9,10-dione
SMILESCOc1c(CO)ccc2c1C(=O)c1c(O)ccc(O)c1C2=O
InChIInChI=1S/C16H12O6/c1-22-16-7(6-17)2-3-8-11(16)15(21)13-10(19)5-4-9(18)12(13)14(8)20/h2-5,17-19H,6H2,1H3
InChIKeyKANMWSPXIDTVJV-UHFFFAOYSA-N
MW300.27 g/mol
LogP1.37
Rot. Bonds2

About 5,8-dihydroxy-2-(hydroxymethyl)-1-methoxyanthracene-9,10-dione

5,8-dihydroxy-2-(hydroxymethyl)-1-methoxyanthracene-9,10-dione (PubChem CID 162987368) has the molecular formula C16H12O6 and a molecular weight of 300.27 g/mol. Its IUPAC name is 5,8-dihydroxy-2-(hydroxymethyl)-1-methoxyanthracene-9,10-dione.

Molecular Properties

Compound Name5,8-dihydroxy-2-(hydroxymethyl)-1-methoxyanthracene-9,10-dione
PubChem CID162987368
Molecular FormulaC16H12O6
Molecular Weight300.27 g/mol
Exact Mass300.06
IUPAC Name5,8-dihydroxy-2-(hydroxymethyl)-1-methoxyanthracene-9,10-dione
SMILESCOc1c(CO)ccc2c1C(=O)c1c(O)ccc(O)c1C2=O
InChIInChI=1S/C16H12O6/c1-22-16-7(6-17)2-3-8-11(16)15(21)13-10(19)5-4-9(18)12(13)14(8)20/h2-5,17-19H,6H2,1H3
InChIKeyKANMWSPXIDTVJV-UHFFFAOYSA-N
XLogP1.37
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.27
LogP ≤ 51.37
H-Bond Donors ≤ 53
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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Related Compounds

8-hydroxy-3-(hydroxymethyl)-1,5-dimethoxyanthracene-9,10-dione
CID 95931046
1-hydroxy-4,5,8-tris(4-methoxyphenyl)anthracene-9,10-dione
CID 122206276
1-methoxy-2-(2-methylpropyl)anthracene-9,10-dione
CID 10613716
6,7-dihydroxy-1-methoxy-2-methylanthracene-9,10-dione
CID 86142829
1,4-dihydroxy-5,8-dimethoxyanthracene-9,10-dione
CID 21437455
4,7-dihydroxy-8-methoxy-3-methylnaphthalene-1,2-dione
CID 616426
(4-chloro-2,3-dimethoxyphenyl)methanol
CID 84671127
(1-methoxy-9,10-dioxoanthracen-2-yl)methyl-triphenylphosphanium
CID 51056134
CID 175981713
CID 175981713
2-(3-acetyl-4,6-dihydroxy-2-methoxyphenyl)-1,8-dihydroxy-3-(hydroxymethyl)anthracene-9,10-dione
CID 162801086
5-hydroxy-1-methoxy-9,10-dioxo-6-prop-2-enylanthracene-2-carbaldehyde
CID 100970608
acetaldehyde;2,3-dimethyl-6,7-di(propan-2-yloxy)fluoren-9-one;3-(hydroxymethyl)-4,5,6-trimethoxyfluoren-9-one
CID 157356990

Frequently Asked Questions

What is the IUPAC name of 5,8-dihydroxy-2-(hydroxymethyl)-1-methoxyanthracene-9,10-dione?
The IUPAC name of 5,8-dihydroxy-2-(hydroxymethyl)-1-methoxyanthracene-9,10-dione (CID 162987368) is 5,8-dihydroxy-2-(hydroxymethyl)-1-methoxyanthracene-9,10-dione.
What is the SMILES notation for 5,8-dihydroxy-2-(hydroxymethyl)-1-methoxyanthracene-9,10-dione?
The canonical SMILES for 5,8-dihydroxy-2-(hydroxymethyl)-1-methoxyanthracene-9,10-dione is COc1c(CO)ccc2c1C(=O)c1c(O)ccc(O)c1C2=O.
What is the InChIKey of 5,8-dihydroxy-2-(hydroxymethyl)-1-methoxyanthracene-9,10-dione?
The InChIKey is KANMWSPXIDTVJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O6/c1-22-16-7(6-17)2-3-8-11(16)15(21)13-10(19)5-4-9(18)12(13)14(8)20/h2-5,17-19H,6H2,1H3.
What are the key properties of 5,8-dihydroxy-2-(hydroxymethyl)-1-methoxyanthracene-9,10-dione?
5,8-dihydroxy-2-(hydroxymethyl)-1-methoxyanthracene-9,10-dione has a molecular weight of 300.27 g/mol, XLogP of 1.37, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-dihydroxy-2-(hydroxymethyl)-1-methoxyanthracene-9,10-dione is sourced from PubChem (CID 162987368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).