3,8-dihydroxy-2,6-dimethoxy-1-methylanthracene-9,10-dione

C17H14O6 — CID 163064188

IUPAC3,8-dihydroxy-2,6-dimethoxy-1-methylanthracene-9,10-dione
SMILESCOc1cc(O)c2c(c1)C(=O)c1cc(O)c(OC)c(C)c1C2=O
InChIInChI=1S/C17H14O6/c1-7-13-10(6-12(19)17(7)23-3)15(20)9-4-8(22-2)5-11(18)14(9)16(13)21/h4-6,18-19H,1-3H3
InChIKeyHUJAVTBSGOADPG-UHFFFAOYSA-N
MW314.29 g/mol
LogP2.20
Rot. Bonds2

About 3,8-dihydroxy-2,6-dimethoxy-1-methylanthracene-9,10-dione

3,8-dihydroxy-2,6-dimethoxy-1-methylanthracene-9,10-dione (PubChem CID 163064188) has the molecular formula C17H14O6 and a molecular weight of 314.29 g/mol. Its IUPAC name is 3,8-dihydroxy-2,6-dimethoxy-1-methylanthracene-9,10-dione.

Molecular Properties

Compound Name3,8-dihydroxy-2,6-dimethoxy-1-methylanthracene-9,10-dione
PubChem CID163064188
Molecular FormulaC17H14O6
Molecular Weight314.29 g/mol
Exact Mass314.08
IUPAC Name3,8-dihydroxy-2,6-dimethoxy-1-methylanthracene-9,10-dione
SMILESCOc1cc(O)c2c(c1)C(=O)c1cc(O)c(OC)c(C)c1C2=O
InChIInChI=1S/C17H14O6/c1-7-13-10(6-12(19)17(7)23-3)15(20)9-4-8(22-2)5-11(18)14(9)16(13)21/h4-6,18-19H,1-3H3
InChIKeyHUJAVTBSGOADPG-UHFFFAOYSA-N
XLogP2.20
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.29
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4,5-dihydroxy-7-methoxy-9,10-dioxoanthracene-2-carbaldehyde
CID 15559229
1-hydroxy-6-methoxy-3,8-dimethylanthracene-9,10-dione
CID 59981445
2,3,8-trihydroxy-6-methoxy-1-(methoxymethyl)anthracene-9,10-dione
CID 91370170
8-hydroxy-6-methoxybenzo[f][2]benzofuran-4,9-dione
CID 70686001
3,4,8-trihydroxy-6-methoxynaphthalene-1,2-dione
CID 137321737
2,8-dihydroxy-1-(7-hydroxy-3-methoxy-6-methyl-9,10-dioxoanthracen-2-yl)-6-methoxy-3-methylanthracene-9,10-dione
CID 71481936
6-(dibromomethyl)-1-hydroxy-3,8-dimethoxyanthracene-9,10-dione
CID 14563117
3,6-dihydroxy-1,2,7,8-tetramethylanthracene-9,10-dione
CID 156580717
1,3,8-trihydroxy-2-methoxy-7-methylanthracene-9,10-dione
CID 25203826
8-hydroxy-1,3-dimethoxyanthracene-9,10-dione
CID 158328422
(4,5-dihydroxy-7-methoxy-9,10-dioxoanthracen-2-yl)methyl-dimethyl-octadecylazanium
CID 71460048
(4,5-dihydroxy-7-methoxy-9,10-dioxoanthracen-2-yl)methyl-dodecyl-dimethylazanium
CID 71461748

Frequently Asked Questions

What is the IUPAC name of 3,8-dihydroxy-2,6-dimethoxy-1-methylanthracene-9,10-dione?
The IUPAC name of 3,8-dihydroxy-2,6-dimethoxy-1-methylanthracene-9,10-dione (CID 163064188) is 3,8-dihydroxy-2,6-dimethoxy-1-methylanthracene-9,10-dione.
What is the SMILES notation for 3,8-dihydroxy-2,6-dimethoxy-1-methylanthracene-9,10-dione?
The canonical SMILES for 3,8-dihydroxy-2,6-dimethoxy-1-methylanthracene-9,10-dione is COc1cc(O)c2c(c1)C(=O)c1cc(O)c(OC)c(C)c1C2=O.
What is the InChIKey of 3,8-dihydroxy-2,6-dimethoxy-1-methylanthracene-9,10-dione?
The InChIKey is HUJAVTBSGOADPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O6/c1-7-13-10(6-12(19)17(7)23-3)15(20)9-4-8(22-2)5-11(18)14(9)16(13)21/h4-6,18-19H,1-3H3.
What are the key properties of 3,8-dihydroxy-2,6-dimethoxy-1-methylanthracene-9,10-dione?
3,8-dihydroxy-2,6-dimethoxy-1-methylanthracene-9,10-dione has a molecular weight of 314.29 g/mol, XLogP of 2.20, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8-dihydroxy-2,6-dimethoxy-1-methylanthracene-9,10-dione is sourced from PubChem (CID 163064188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).