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

C30H18O10 — CID 5491374

IUPAC1,4,5-trihydroxy-2-methyl-8-(2,4,5-trihydroxy-7-methyl-9,10-dioxoanthracen-1-yl)anthracene-9,10-dione
SMILESCc1cc(O)c2c(c1)C(=O)c1c(c(O)cc(O)c1-c1ccc(O)c3c1C(=O)c1c(O)c(C)cc(O)c1C3=O)C2=O
InChIInChI=1S/C30H18O10/c1-9-5-12-19(14(32)6-9)28(38)22-17(35)8-16(34)18(24(22)27(12)37)11-3-4-13(31)21-20(11)29(39)25-23(30(21)40)15(33)7-10(2)26(25)36/h3-8,31-36H,1-2H3
InChIKeyXBCBLXVVEFGXEX-UHFFFAOYSA-N
MW538.46 g/mol
LogP3.75
Rot. Bonds1

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

1,4,5-trihydroxy-2-methyl-8-(2,4,5-trihydroxy-7-methyl-9,10-dioxoanthracen-1-yl)anthracene-9,10-dione (PubChem CID 5491374) has the molecular formula C30H18O10 and a molecular weight of 538.46 g/mol. Its IUPAC name is 1,4,5-trihydroxy-2-methyl-8-(2,4,5-trihydroxy-7-methyl-9,10-dioxoanthracen-1-yl)anthracene-9,10-dione.

Molecular Properties

Compound Name1,4,5-trihydroxy-2-methyl-8-(2,4,5-trihydroxy-7-methyl-9,10-dioxoanthracen-1-yl)anthracene-9,10-dione
PubChem CID5491374
Molecular FormulaC30H18O10
Molecular Weight538.46 g/mol
Exact Mass538.09
IUPAC Name1,4,5-trihydroxy-2-methyl-8-(2,4,5-trihydroxy-7-methyl-9,10-dioxoanthracen-1-yl)anthracene-9,10-dione
SMILESCc1cc(O)c2c(c1)C(=O)c1c(c(O)cc(O)c1-c1ccc(O)c3c1C(=O)c1c(O)c(C)cc(O)c1C3=O)C2=O
InChIInChI=1S/C30H18O10/c1-9-5-12-19(14(32)6-9)28(38)22-17(35)8-16(34)18(24(22)27(12)37)11-3-4-13(31)21-20(11)29(39)25-23(30(21)40)15(33)7-10(2)26(25)36/h3-8,31-36H,1-2H3
InChIKeyXBCBLXVVEFGXEX-UHFFFAOYSA-N
XLogP3.75
TPSA189.66 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds1
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.46
LogP ≤ 53.75
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 1,4,5-trihydroxy-2-methyl-8-(2,4,5-trihydroxy-7-methyl-9,10-dioxoanthracen-1-yl)anthracene-9,10-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,4,5-trihydroxy-2-methyl-8-(2,4,5-trihydroxy-7-methyl-9,10-dioxoanthracen-1-yl)anthracene-9,10-dione?
The IUPAC name of 1,4,5-trihydroxy-2-methyl-8-(2,4,5-trihydroxy-7-methyl-9,10-dioxoanthracen-1-yl)anthracene-9,10-dione (CID 5491374) is 1,4,5-trihydroxy-2-methyl-8-(2,4,5-trihydroxy-7-methyl-9,10-dioxoanthracen-1-yl)anthracene-9,10-dione.
What is the SMILES notation for 1,4,5-trihydroxy-2-methyl-8-(2,4,5-trihydroxy-7-methyl-9,10-dioxoanthracen-1-yl)anthracene-9,10-dione?
The canonical SMILES for 1,4,5-trihydroxy-2-methyl-8-(2,4,5-trihydroxy-7-methyl-9,10-dioxoanthracen-1-yl)anthracene-9,10-dione is Cc1cc(O)c2c(c1)C(=O)c1c(c(O)cc(O)c1-c1ccc(O)c3c1C(=O)c1c(O)c(C)cc(O)c1C3=O)C2=O.
What is the InChIKey of 1,4,5-trihydroxy-2-methyl-8-(2,4,5-trihydroxy-7-methyl-9,10-dioxoanthracen-1-yl)anthracene-9,10-dione?
The InChIKey is XBCBLXVVEFGXEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H18O10/c1-9-5-12-19(14(32)6-9)28(38)22-17(35)8-16(34)18(24(22)27(12)37)11-3-4-13(31)21-20(11)29(39)25-23(30(21)40)15(33)7-10(2)26(25)36/h3-8,31-36H,1-2H3.
What are the key properties of 1,4,5-trihydroxy-2-methyl-8-(2,4,5-trihydroxy-7-methyl-9,10-dioxoanthracen-1-yl)anthracene-9,10-dione?
1,4,5-trihydroxy-2-methyl-8-(2,4,5-trihydroxy-7-methyl-9,10-dioxoanthracen-1-yl)anthracene-9,10-dione has a molecular weight of 538.46 g/mol, XLogP of 3.75, 1 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,5-trihydroxy-2-methyl-8-(2,4,5-trihydroxy-7-methyl-9,10-dioxoanthracen-1-yl)anthracene-9,10-dione is sourced from PubChem (CID 5491374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).