2,8-dihydroxy-1-(7-hydroxy-3-methoxy-6-methyl-9,10-dioxoanthracen-2-yl)-6-methoxy-3-methylanthracene-9,10-dione

C32H22O9 — CID 71481936

IUPAC2,8-dihydroxy-1-(7-hydroxy-3-methoxy-6-methyl-9,10-dioxoanthracen-2-yl)-6-methoxy-3-methylanthracene-9,10-dione
SMILESCOc1cc(O)c2c(c1)C(=O)c1cc(C)c(O)c(-c3cc4c(cc3OC)C(=O)c3cc(C)c(O)cc3C4=O)c1C2=O
InChIInChI=1S/C32H22O9/c1-12-5-15-17(10-22(12)33)30(37)16-9-19(24(41-4)11-18(16)29(15)36)26-27-20(6-13(2)28(26)35)31(38)21-7-14(40-3)8-23(34)25(21)32(27)39/h5-11,33-35H,1-4H3
InChIKeyXKFJBWMGYLBQRY-UHFFFAOYSA-N
MW550.52 g/mol
LogP4.66
Rot. Bonds3

About 2,8-dihydroxy-1-(7-hydroxy-3-methoxy-6-methyl-9,10-dioxoanthracen-2-yl)-6-methoxy-3-methylanthracene-9,10-dione

2,8-dihydroxy-1-(7-hydroxy-3-methoxy-6-methyl-9,10-dioxoanthracen-2-yl)-6-methoxy-3-methylanthracene-9,10-dione (PubChem CID 71481936) has the molecular formula C32H22O9 and a molecular weight of 550.52 g/mol. Its IUPAC name is 2,8-dihydroxy-1-(7-hydroxy-3-methoxy-6-methyl-9,10-dioxoanthracen-2-yl)-6-methoxy-3-methylanthracene-9,10-dione.

Molecular Properties

Compound Name2,8-dihydroxy-1-(7-hydroxy-3-methoxy-6-methyl-9,10-dioxoanthracen-2-yl)-6-methoxy-3-methylanthracene-9,10-dione
PubChem CID71481936
Molecular FormulaC32H22O9
Molecular Weight550.52 g/mol
Exact Mass550.13
IUPAC Name2,8-dihydroxy-1-(7-hydroxy-3-methoxy-6-methyl-9,10-dioxoanthracen-2-yl)-6-methoxy-3-methylanthracene-9,10-dione
SMILESCOc1cc(O)c2c(c1)C(=O)c1cc(C)c(O)c(-c3cc4c(cc3OC)C(=O)c3cc(C)c(O)cc3C4=O)c1C2=O
InChIInChI=1S/C32H22O9/c1-12-5-15-17(10-22(12)33)30(37)16-9-19(24(41-4)11-18(16)29(15)36)26-27-20(6-13(2)28(26)35)31(38)21-7-14(40-3)8-23(34)25(21)32(27)39/h5-11,33-35H,1-4H3
InChIKeyXKFJBWMGYLBQRY-UHFFFAOYSA-N
XLogP4.66
TPSA147.43 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.52
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1,3-dihydroxy-6-methoxy-7-methylanthracene-9,10-dione
CID 162876842
3,8-dihydroxy-2,6-dimethoxy-1-methylanthracene-9,10-dione
CID 163064188
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
7-hydroxy-2-methoxy-1,6-dimethylanthracene-9,10-dione
CID 156783023
6-(dibromomethyl)-1-hydroxy-3,8-dimethoxyanthracene-9,10-dione
CID 14563117
4,5-dihydroxy-7-methoxy-9,10-dioxoanthracene-2-carbaldehyde
CID 15559229
2-hydroxy-1,3,7-trimethoxy-6-methylanthracene-9,10-dione
CID 163080913
8-hydroxy-1,3-dimethoxyanthracene-9,10-dione
CID 158328422
3,4,8-trihydroxy-6-methoxynaphthalene-1,2-dione
CID 137321737
1,3,8-trimethoxy-6-methylanthracene-9,10-dione
CID 7330510

Frequently Asked Questions

What is the IUPAC name of 2,8-dihydroxy-1-(7-hydroxy-3-methoxy-6-methyl-9,10-dioxoanthracen-2-yl)-6-methoxy-3-methylanthracene-9,10-dione?
The IUPAC name of 2,8-dihydroxy-1-(7-hydroxy-3-methoxy-6-methyl-9,10-dioxoanthracen-2-yl)-6-methoxy-3-methylanthracene-9,10-dione (CID 71481936) is 2,8-dihydroxy-1-(7-hydroxy-3-methoxy-6-methyl-9,10-dioxoanthracen-2-yl)-6-methoxy-3-methylanthracene-9,10-dione.
What is the SMILES notation for 2,8-dihydroxy-1-(7-hydroxy-3-methoxy-6-methyl-9,10-dioxoanthracen-2-yl)-6-methoxy-3-methylanthracene-9,10-dione?
The canonical SMILES for 2,8-dihydroxy-1-(7-hydroxy-3-methoxy-6-methyl-9,10-dioxoanthracen-2-yl)-6-methoxy-3-methylanthracene-9,10-dione is COc1cc(O)c2c(c1)C(=O)c1cc(C)c(O)c(-c3cc4c(cc3OC)C(=O)c3cc(C)c(O)cc3C4=O)c1C2=O.
What is the InChIKey of 2,8-dihydroxy-1-(7-hydroxy-3-methoxy-6-methyl-9,10-dioxoanthracen-2-yl)-6-methoxy-3-methylanthracene-9,10-dione?
The InChIKey is XKFJBWMGYLBQRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22O9/c1-12-5-15-17(10-22(12)33)30(37)16-9-19(24(41-4)11-18(16)29(15)36)26-27-20(6-13(2)28(26)35)31(38)21-7-14(40-3)8-23(34)25(21)32(27)39/h5-11,33-35H,1-4H3.
What are the key properties of 2,8-dihydroxy-1-(7-hydroxy-3-methoxy-6-methyl-9,10-dioxoanthracen-2-yl)-6-methoxy-3-methylanthracene-9,10-dione?
2,8-dihydroxy-1-(7-hydroxy-3-methoxy-6-methyl-9,10-dioxoanthracen-2-yl)-6-methoxy-3-methylanthracene-9,10-dione has a molecular weight of 550.52 g/mol, XLogP of 4.66, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-dihydroxy-1-(7-hydroxy-3-methoxy-6-methyl-9,10-dioxoanthracen-2-yl)-6-methoxy-3-methylanthracene-9,10-dione is sourced from PubChem (CID 71481936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).