1-acetyl-2-[(2-methyl-1,3-dioxolan-2-yl)methyl]anthracene-9,10-dione

C21H18O5 — CID 10521813

IUPAC1-acetyl-2-[(2-methyl-1,3-dioxolan-2-yl)methyl]anthracene-9,10-dione
SMILESCC(=O)c1c(CC2(C)OCCO2)ccc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C21H18O5/c1-12(22)17-13(11-21(2)25-9-10-26-21)7-8-16-18(17)20(24)15-6-4-3-5-14(15)19(16)23/h3-8H,9-11H2,1-2H3
InChIKeyITWRANKZOMUJEZ-UHFFFAOYSA-N
MW350.37 g/mol
LogP2.97
Rot. Bonds3

About 1-acetyl-2-[(2-methyl-1,3-dioxolan-2-yl)methyl]anthracene-9,10-dione

1-acetyl-2-[(2-methyl-1,3-dioxolan-2-yl)methyl]anthracene-9,10-dione (PubChem CID 10521813) has the molecular formula C21H18O5 and a molecular weight of 350.37 g/mol. Its IUPAC name is 1-acetyl-2-[(2-methyl-1,3-dioxolan-2-yl)methyl]anthracene-9,10-dione.

Molecular Properties

Compound Name1-acetyl-2-[(2-methyl-1,3-dioxolan-2-yl)methyl]anthracene-9,10-dione
PubChem CID10521813
Molecular FormulaC21H18O5
Molecular Weight350.37 g/mol
Exact Mass350.12
IUPAC Name1-acetyl-2-[(2-methyl-1,3-dioxolan-2-yl)methyl]anthracene-9,10-dione
SMILESCC(=O)c1c(CC2(C)OCCO2)ccc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C21H18O5/c1-12(22)17-13(11-21(2)25-9-10-26-21)7-8-16-18(17)20(24)15-6-4-3-5-14(15)19(16)23/h3-8H,9-11H2,1-2H3
InChIKeyITWRANKZOMUJEZ-UHFFFAOYSA-N
XLogP2.97
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[1-hydroxy-3-[(2-methyl-1,3-dioxolan-2-yl)methyl]naphthalen-2-yl]ethanone
CID 46850645
2-bromo-1-hydroxy-3-[4-(2-methyl-1,3-dioxolan-2-yl)-3-oxobutyl]anthracene-9,10-dione
CID 10837601
11-acetyl-13,14-dioxatetracyclo[8.6.0.03,8.012,15]hexadeca-1(16),3,5,7,10,12(15)-hexaene-2,9-dione
CID 139833705
2-acetyl-1-hydroxyanthracene-9,10-dione
CID 12033048
1-hydroxy-2-(2-methylpropyl)anthracene-9,10-dione
CID 10516857
9,10-dioxo-2-sulfoanthracene-1-carboxylic acid
CID 154171939
1-(3-methyl-2-oxobutyl)anthracene-9,10-dione
CID 143724181
dilithium;9,10-dioxoanthracene-1,2-dicarboxylate
CID 175522887
2-[(E)-6-bromo-3,3,5-trimethyl-2-oxohex-5-enyl]-1-hydroxyanthracene-9,10-dione
CID 174152812
anthracene-9,10-dione;hydrofluoride
CID 172728823
2-(hydroxymethyl)naphtho[2,3-g][1]benzothiole-6,11-dione
CID 12996590
2-[4-(methylamino)butan-2-yl]-9,10-dioxoanthracene-1-carboxamide
CID 69003472

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-2-[(2-methyl-1,3-dioxolan-2-yl)methyl]anthracene-9,10-dione?
The IUPAC name of 1-acetyl-2-[(2-methyl-1,3-dioxolan-2-yl)methyl]anthracene-9,10-dione (CID 10521813) is 1-acetyl-2-[(2-methyl-1,3-dioxolan-2-yl)methyl]anthracene-9,10-dione.
What is the SMILES notation for 1-acetyl-2-[(2-methyl-1,3-dioxolan-2-yl)methyl]anthracene-9,10-dione?
The canonical SMILES for 1-acetyl-2-[(2-methyl-1,3-dioxolan-2-yl)methyl]anthracene-9,10-dione is CC(=O)c1c(CC2(C)OCCO2)ccc2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of 1-acetyl-2-[(2-methyl-1,3-dioxolan-2-yl)methyl]anthracene-9,10-dione?
The InChIKey is ITWRANKZOMUJEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O5/c1-12(22)17-13(11-21(2)25-9-10-26-21)7-8-16-18(17)20(24)15-6-4-3-5-14(15)19(16)23/h3-8H,9-11H2,1-2H3.
What are the key properties of 1-acetyl-2-[(2-methyl-1,3-dioxolan-2-yl)methyl]anthracene-9,10-dione?
1-acetyl-2-[(2-methyl-1,3-dioxolan-2-yl)methyl]anthracene-9,10-dione has a molecular weight of 350.37 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-2-[(2-methyl-1,3-dioxolan-2-yl)methyl]anthracene-9,10-dione is sourced from PubChem (CID 10521813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).