1,8-dihydroxy-3-methyl-2-(4-methylpentanoyl)anthracene-9,10-dione

C21H20O5 — CID 71458451

IUPAC1,8-dihydroxy-3-methyl-2-(4-methylpentanoyl)anthracene-9,10-dione
SMILESCc1cc2c(c(O)c1C(=O)CCC(C)C)C(=O)c1c(O)cccc1C2=O
InChIInChI=1S/C21H20O5/c1-10(2)7-8-15(23)16-11(3)9-13-18(20(16)25)21(26)17-12(19(13)24)5-4-6-14(17)22/h4-6,9-10,22,25H,7-8H2,1-3H3
InChIKeyOAWSKJJZFQTYDQ-UHFFFAOYSA-N
MW352.39 g/mol
LogP3.80
Rot. Bonds4

About 1,8-dihydroxy-3-methyl-2-(4-methylpentanoyl)anthracene-9,10-dione

1,8-dihydroxy-3-methyl-2-(4-methylpentanoyl)anthracene-9,10-dione (PubChem CID 71458451) has the molecular formula C21H20O5 and a molecular weight of 352.39 g/mol. Its IUPAC name is 1,8-dihydroxy-3-methyl-2-(4-methylpentanoyl)anthracene-9,10-dione.

Molecular Properties

Compound Name1,8-dihydroxy-3-methyl-2-(4-methylpentanoyl)anthracene-9,10-dione
PubChem CID71458451
Molecular FormulaC21H20O5
Molecular Weight352.39 g/mol
Exact Mass352.13
IUPAC Name1,8-dihydroxy-3-methyl-2-(4-methylpentanoyl)anthracene-9,10-dione
SMILESCc1cc2c(c(O)c1C(=O)CCC(C)C)C(=O)c1c(O)cccc1C2=O
InChIInChI=1S/C21H20O5/c1-10(2)7-8-15(23)16-11(3)9-13-18(20(16)25)21(26)17-12(19(13)24)5-4-6-14(17)22/h4-6,9-10,22,25H,7-8H2,1-3H3
InChIKeyOAWSKJJZFQTYDQ-UHFFFAOYSA-N
XLogP3.80
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Chrysophanol
CID 10208
Emodin
CID 3220
Alizarin
CID 6293
Rhein
CID 10168
1,8-Dihydroxyanthraquinone
CID 2950
Shikonin
CID 479503
Plumbagin
CID 10205
Anthralin
CID 2202
Diacerein
CID 26248
Quinizarin
CID 6688
Aloe emodin
CID 10207
Alkannin
CID 72521

Frequently Asked Questions

What is the IUPAC name of 1,8-dihydroxy-3-methyl-2-(4-methylpentanoyl)anthracene-9,10-dione?
The IUPAC name of 1,8-dihydroxy-3-methyl-2-(4-methylpentanoyl)anthracene-9,10-dione (CID 71458451) is 1,8-dihydroxy-3-methyl-2-(4-methylpentanoyl)anthracene-9,10-dione.
What is the SMILES notation for 1,8-dihydroxy-3-methyl-2-(4-methylpentanoyl)anthracene-9,10-dione?
The canonical SMILES for 1,8-dihydroxy-3-methyl-2-(4-methylpentanoyl)anthracene-9,10-dione is Cc1cc2c(c(O)c1C(=O)CCC(C)C)C(=O)c1c(O)cccc1C2=O.
What is the InChIKey of 1,8-dihydroxy-3-methyl-2-(4-methylpentanoyl)anthracene-9,10-dione?
The InChIKey is OAWSKJJZFQTYDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O5/c1-10(2)7-8-15(23)16-11(3)9-13-18(20(16)25)21(26)17-12(19(13)24)5-4-6-14(17)22/h4-6,9-10,22,25H,7-8H2,1-3H3.
What are the key properties of 1,8-dihydroxy-3-methyl-2-(4-methylpentanoyl)anthracene-9,10-dione?
1,8-dihydroxy-3-methyl-2-(4-methylpentanoyl)anthracene-9,10-dione has a molecular weight of 352.39 g/mol, XLogP of 3.80, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-dihydroxy-3-methyl-2-(4-methylpentanoyl)anthracene-9,10-dione is sourced from PubChem (CID 71458451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).