8-(4,5-dihydroxy-7-methyl-9,10-dioxoanthracen-1-yl)-1,4,5-trihydroxy-2-methylanthracene-9,10-dione

C30H18O9 — CID 5458849

IUPAC8-(4,5-dihydroxy-7-methyl-9,10-dioxoanthracen-1-yl)-1,4,5-trihydroxy-2-methylanthracene-9,10-dione
SMILESCc1cc(O)c2c(c1)C(=O)c1c(-c3ccc(O)c4c3C(=O)c3c(O)c(C)cc(O)c3C4=O)ccc(O)c1C2=O
InChIInChI=1S/C30H18O9/c1-10-7-14-19(17(33)8-10)28(37)22-15(31)5-3-12(20(22)27(14)36)13-4-6-16(32)23-21(13)29(38)25-24(30(23)39)18(34)9-11(2)26(25)35/h3-9,31-35H,1-2H3
InChIKeyPULGOKPDLMTOBV-UHFFFAOYSA-N
MW522.47 g/mol
LogP4.05
Rot. Bonds1

About 8-(4,5-dihydroxy-7-methyl-9,10-dioxoanthracen-1-yl)-1,4,5-trihydroxy-2-methylanthracene-9,10-dione

8-(4,5-dihydroxy-7-methyl-9,10-dioxoanthracen-1-yl)-1,4,5-trihydroxy-2-methylanthracene-9,10-dione (PubChem CID 5458849) has the molecular formula C30H18O9 and a molecular weight of 522.47 g/mol. Its IUPAC name is 8-(4,5-dihydroxy-7-methyl-9,10-dioxoanthracen-1-yl)-1,4,5-trihydroxy-2-methylanthracene-9,10-dione.

Molecular Properties

Compound Name8-(4,5-dihydroxy-7-methyl-9,10-dioxoanthracen-1-yl)-1,4,5-trihydroxy-2-methylanthracene-9,10-dione
PubChem CID5458849
Molecular FormulaC30H18O9
Molecular Weight522.47 g/mol
Exact Mass522.10
IUPAC Name8-(4,5-dihydroxy-7-methyl-9,10-dioxoanthracen-1-yl)-1,4,5-trihydroxy-2-methylanthracene-9,10-dione
SMILESCc1cc(O)c2c(c1)C(=O)c1c(-c3ccc(O)c4c3C(=O)c3c(O)c(C)cc(O)c3C4=O)ccc(O)c1C2=O
InChIInChI=1S/C30H18O9/c1-10-7-14-19(17(33)8-10)28(37)22-15(31)5-3-12(20(22)27(14)36)13-4-6-16(32)23-21(13)29(38)25-24(30(23)39)18(34)9-11(2)26(25)35/h3-9,31-35H,1-2H3
InChIKeyPULGOKPDLMTOBV-UHFFFAOYSA-N
XLogP4.05
TPSA169.43 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.47
LogP ≤ 54.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-(4,5-dihydroxy-7-methyl-9,10-dioxoanthracen-1-yl)-1,4,5-trihydroxy-2-methylanthracene-9,10-dione?
The IUPAC name of 8-(4,5-dihydroxy-7-methyl-9,10-dioxoanthracen-1-yl)-1,4,5-trihydroxy-2-methylanthracene-9,10-dione (CID 5458849) is 8-(4,5-dihydroxy-7-methyl-9,10-dioxoanthracen-1-yl)-1,4,5-trihydroxy-2-methylanthracene-9,10-dione.
What is the SMILES notation for 8-(4,5-dihydroxy-7-methyl-9,10-dioxoanthracen-1-yl)-1,4,5-trihydroxy-2-methylanthracene-9,10-dione?
The canonical SMILES for 8-(4,5-dihydroxy-7-methyl-9,10-dioxoanthracen-1-yl)-1,4,5-trihydroxy-2-methylanthracene-9,10-dione is Cc1cc(O)c2c(c1)C(=O)c1c(-c3ccc(O)c4c3C(=O)c3c(O)c(C)cc(O)c3C4=O)ccc(O)c1C2=O.
What is the InChIKey of 8-(4,5-dihydroxy-7-methyl-9,10-dioxoanthracen-1-yl)-1,4,5-trihydroxy-2-methylanthracene-9,10-dione?
The InChIKey is PULGOKPDLMTOBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H18O9/c1-10-7-14-19(17(33)8-10)28(37)22-15(31)5-3-12(20(22)27(14)36)13-4-6-16(32)23-21(13)29(38)25-24(30(23)39)18(34)9-11(2)26(25)35/h3-9,31-35H,1-2H3.
What are the key properties of 8-(4,5-dihydroxy-7-methyl-9,10-dioxoanthracen-1-yl)-1,4,5-trihydroxy-2-methylanthracene-9,10-dione?
8-(4,5-dihydroxy-7-methyl-9,10-dioxoanthracen-1-yl)-1,4,5-trihydroxy-2-methylanthracene-9,10-dione has a molecular weight of 522.47 g/mol, XLogP of 4.05, 1 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4,5-dihydroxy-7-methyl-9,10-dioxoanthracen-1-yl)-1,4,5-trihydroxy-2-methylanthracene-9,10-dione is sourced from PubChem (CID 5458849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).