1,4,5-trihydroxy-2-methyl-3-(4-methylpentanoyl)anthracene-9,10-dione

C21H20O6 — CID 71456588

IUPAC1,4,5-trihydroxy-2-methyl-3-(4-methylpentanoyl)anthracene-9,10-dione
SMILESCc1c(O)c2c(c(O)c1C(=O)CCC(C)C)C(=O)c1c(O)cccc1C2=O
InChIInChI=1S/C21H20O6/c1-9(2)7-8-13(23)14-10(3)18(24)16-17(20(14)26)21(27)15-11(19(16)25)5-4-6-12(15)22/h4-6,9,22,24,26H,7-8H2,1-3H3
InChIKeyPKWTYZNHEWSFNN-UHFFFAOYSA-N
MW368.39 g/mol
LogP3.51
Rot. Bonds4

About 1,4,5-trihydroxy-2-methyl-3-(4-methylpentanoyl)anthracene-9,10-dione

1,4,5-trihydroxy-2-methyl-3-(4-methylpentanoyl)anthracene-9,10-dione (PubChem CID 71456588) has the molecular formula C21H20O6 and a molecular weight of 368.39 g/mol. Its IUPAC name is 1,4,5-trihydroxy-2-methyl-3-(4-methylpentanoyl)anthracene-9,10-dione.

Molecular Properties

Compound Name1,4,5-trihydroxy-2-methyl-3-(4-methylpentanoyl)anthracene-9,10-dione
PubChem CID71456588
Molecular FormulaC21H20O6
Molecular Weight368.39 g/mol
Exact Mass368.13
IUPAC Name1,4,5-trihydroxy-2-methyl-3-(4-methylpentanoyl)anthracene-9,10-dione
SMILESCc1c(O)c2c(c(O)c1C(=O)CCC(C)C)C(=O)c1c(O)cccc1C2=O
InChIInChI=1S/C21H20O6/c1-9(2)7-8-13(23)14-10(3)18(24)16-17(20(14)26)21(27)15-11(19(16)25)5-4-6-12(15)22/h4-6,9,22,24,26H,7-8H2,1-3H3
InChIKeyPKWTYZNHEWSFNN-UHFFFAOYSA-N
XLogP3.51
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Chrysophanol
CID 10208
Emodin
CID 3220
Rhein
CID 10168
1,8-Dihydroxyanthraquinone
CID 2950
Shikonin
CID 479503
Anthralin
CID 2202
Quinizarin
CID 6688
Aloe emodin
CID 10207
Alkannin
CID 72521
1-Hydroxyanthraquinone
CID 8512
Lucidin
CID 10163
Quinalizarin
CID 5004

Frequently Asked Questions

What is the IUPAC name of 1,4,5-trihydroxy-2-methyl-3-(4-methylpentanoyl)anthracene-9,10-dione?
The IUPAC name of 1,4,5-trihydroxy-2-methyl-3-(4-methylpentanoyl)anthracene-9,10-dione (CID 71456588) is 1,4,5-trihydroxy-2-methyl-3-(4-methylpentanoyl)anthracene-9,10-dione.
What is the SMILES notation for 1,4,5-trihydroxy-2-methyl-3-(4-methylpentanoyl)anthracene-9,10-dione?
The canonical SMILES for 1,4,5-trihydroxy-2-methyl-3-(4-methylpentanoyl)anthracene-9,10-dione is Cc1c(O)c2c(c(O)c1C(=O)CCC(C)C)C(=O)c1c(O)cccc1C2=O.
What is the InChIKey of 1,4,5-trihydroxy-2-methyl-3-(4-methylpentanoyl)anthracene-9,10-dione?
The InChIKey is PKWTYZNHEWSFNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O6/c1-9(2)7-8-13(23)14-10(3)18(24)16-17(20(14)26)21(27)15-11(19(16)25)5-4-6-12(15)22/h4-6,9,22,24,26H,7-8H2,1-3H3.
What are the key properties of 1,4,5-trihydroxy-2-methyl-3-(4-methylpentanoyl)anthracene-9,10-dione?
1,4,5-trihydroxy-2-methyl-3-(4-methylpentanoyl)anthracene-9,10-dione has a molecular weight of 368.39 g/mol, XLogP of 3.51, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,5-trihydroxy-2-methyl-3-(4-methylpentanoyl)anthracene-9,10-dione is sourced from PubChem (CID 71456588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).