1,3,5,6-tetrahydroxy-2-(methoxymethoxy)anthracene-9,10-dione

C16H12O8 — CID 102138995

IUPAC1,3,5,6-tetrahydroxy-2-(methoxymethoxy)anthracene-9,10-dione
SMILESCOCOc1c(O)cc2c(c1O)C(=O)c1ccc(O)c(O)c1C2=O
InChIInChI=1S/C16H12O8/c1-23-5-24-16-9(18)4-7-11(15(16)22)12(19)6-2-3-8(17)14(21)10(6)13(7)20/h2-4,17-18,21-22H,5H2,1H3
InChIKeyAASZCAGVBUWQBW-UHFFFAOYSA-N
MW332.26 g/mol
LogP1.27
Rot. Bonds3

About 1,3,5,6-tetrahydroxy-2-(methoxymethoxy)anthracene-9,10-dione

1,3,5,6-tetrahydroxy-2-(methoxymethoxy)anthracene-9,10-dione (PubChem CID 102138995) has the molecular formula C16H12O8 and a molecular weight of 332.26 g/mol. Its IUPAC name is 1,3,5,6-tetrahydroxy-2-(methoxymethoxy)anthracene-9,10-dione.

Molecular Properties

Compound Name1,3,5,6-tetrahydroxy-2-(methoxymethoxy)anthracene-9,10-dione
PubChem CID102138995
Molecular FormulaC16H12O8
Molecular Weight332.26 g/mol
Exact Mass332.05
IUPAC Name1,3,5,6-tetrahydroxy-2-(methoxymethoxy)anthracene-9,10-dione
SMILESCOCOc1c(O)cc2c(c1O)C(=O)c1ccc(O)c(O)c1C2=O
InChIInChI=1S/C16H12O8/c1-23-5-24-16-9(18)4-7-11(15(16)22)12(19)6-2-3-8(17)14(21)10(6)13(7)20/h2-4,17-18,21-22H,5H2,1H3
InChIKeyAASZCAGVBUWQBW-UHFFFAOYSA-N
XLogP1.27
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.26
LogP ≤ 51.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1,3,8-trihydroxy-2-methoxy-7-methylanthracene-9,10-dione
CID 25203826
1,2-dihydroxyanthracene-9,10-dione;ethanol
CID 68974663
1,2-dihydroxyanthracene-9,10-dione;tetrahydrochloride
CID 159491236
1,2-dihydroxyanthracene-9,10-dione;1,2,4-trihydroxyanthracene-9,10-dione
CID 87387452
3-bromo-5-hydroxy-7-(methoxymethoxy)-2,6-dimethylnaphthalene-1,4-dione
CID 12041026
6,7-dihydroxy-1-methoxy-2-methylanthracene-9,10-dione
CID 86142829
1-hydroxy-8-methoxy-11-(methoxymethoxy)-3-methylbenzo[a]anthracene-7,12-dione
CID 11749261
5,8-dihydroxy-2-(hydroxymethyl)-1-methoxyanthracene-9,10-dione
CID 162987368
1,7,11,12-tetrahydroxy-3-(2-oxopropyl)-5,6-dihydrobenzo[a]tetracene-8,13-dione
CID 163111867
1,3,5-trihydroxy-9,10-dioxoanthracene-2-carbaldehyde
CID 5320212
2,6-dibromo-1,3,5,7-tetrahydroxyanthracene-9,10-dione
CID 22643757
1,2,3-trihydroxyanthracene-9,10-dione
CID 11768

Frequently Asked Questions

What is the IUPAC name of 1,3,5,6-tetrahydroxy-2-(methoxymethoxy)anthracene-9,10-dione?
The IUPAC name of 1,3,5,6-tetrahydroxy-2-(methoxymethoxy)anthracene-9,10-dione (CID 102138995) is 1,3,5,6-tetrahydroxy-2-(methoxymethoxy)anthracene-9,10-dione.
What is the SMILES notation for 1,3,5,6-tetrahydroxy-2-(methoxymethoxy)anthracene-9,10-dione?
The canonical SMILES for 1,3,5,6-tetrahydroxy-2-(methoxymethoxy)anthracene-9,10-dione is COCOc1c(O)cc2c(c1O)C(=O)c1ccc(O)c(O)c1C2=O.
What is the InChIKey of 1,3,5,6-tetrahydroxy-2-(methoxymethoxy)anthracene-9,10-dione?
The InChIKey is AASZCAGVBUWQBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O8/c1-23-5-24-16-9(18)4-7-11(15(16)22)12(19)6-2-3-8(17)14(21)10(6)13(7)20/h2-4,17-18,21-22H,5H2,1H3.
What are the key properties of 1,3,5,6-tetrahydroxy-2-(methoxymethoxy)anthracene-9,10-dione?
1,3,5,6-tetrahydroxy-2-(methoxymethoxy)anthracene-9,10-dione has a molecular weight of 332.26 g/mol, XLogP of 1.27, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5,6-tetrahydroxy-2-(methoxymethoxy)anthracene-9,10-dione is sourced from PubChem (CID 102138995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).