[3-(1,3-diacetyloxybutyl)-9,10-dioxo-4-(2-oxopropyl)anthracen-1-yl] acetate

C27H26O9 — CID 132768427

IUPAC[3-(1,3-diacetyloxybutyl)-9,10-dioxo-4-(2-oxopropyl)anthracen-1-yl] acetate
SMILESCC(=O)Cc1c(C(CC(C)OC(C)=O)OC(C)=O)cc(OC(C)=O)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C27H26O9/c1-13(28)10-21-20(22(35-16(4)30)11-14(2)34-15(3)29)12-23(36-17(5)31)25-24(21)26(32)18-8-6-7-9-19(18)27(25)33/h6-9,12,14,22H,10-11H2,1-5H3
InChIKeyGDFZCYBIXRSHDK-UHFFFAOYSA-N
MW494.50 g/mol
LogP3.46
Rot. Bonds8

About [3-(1,3-diacetyloxybutyl)-9,10-dioxo-4-(2-oxopropyl)anthracen-1-yl] acetate

[3-(1,3-diacetyloxybutyl)-9,10-dioxo-4-(2-oxopropyl)anthracen-1-yl] acetate (PubChem CID 132768427) has the molecular formula C27H26O9 and a molecular weight of 494.50 g/mol. Its IUPAC name is [3-(1,3-diacetyloxybutyl)-9,10-dioxo-4-(2-oxopropyl)anthracen-1-yl] acetate.

Molecular Properties

Compound Name[3-(1,3-diacetyloxybutyl)-9,10-dioxo-4-(2-oxopropyl)anthracen-1-yl] acetate
PubChem CID132768427
Molecular FormulaC27H26O9
Molecular Weight494.50 g/mol
Exact Mass494.16
IUPAC Name[3-(1,3-diacetyloxybutyl)-9,10-dioxo-4-(2-oxopropyl)anthracen-1-yl] acetate
SMILESCC(=O)Cc1c(C(CC(C)OC(C)=O)OC(C)=O)cc(OC(C)=O)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C27H26O9/c1-13(28)10-21-20(22(35-16(4)30)11-14(2)34-15(3)29)12-23(36-17(5)31)25-24(21)26(32)18-8-6-7-9-19(18)27(25)33/h6-9,12,14,22H,10-11H2,1-5H3
InChIKeyGDFZCYBIXRSHDK-UHFFFAOYSA-N
XLogP3.46
TPSA130.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.50
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-(1,4-diacetyloxy-9,10-dioxoanthracen-2-yl)acetic acid
CID 10385215
(4-acetyloxy-9,10-dioxoanthracen-2-yl) acetate
CID 3754690
(5,8-diacetyloxy-9,10-dioxoanthracen-2-yl) acetate
CID 57062472
1-(1,4-dimethyl-9,10-dioxoanthracen-2-yl)propyl acetate
CID 19032312
[8-acetyloxy-6-(2-methylpropanoyl)-9,10-dioxoanthracen-1-yl] acetate
CID 144798618
[4-[1-(methylamino)ethylamino]-9,10-dioxoanthracen-1-yl] acetate
CID 151602596
1-(hydroxymethyl)-2,4-dimethoxyanthracene-9,10-dione
CID 86099558
[(2R)-1-(1,3-dioxoisoindol-2-yl)propan-2-yl] acetate
CID 14714940
1-(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)octyl acetate
CID 142627071
(10-acetyloxy-11-oxobenzo[b]fluoren-5-yl) acetate
CID 15294322
4,5-diacetyloxy-1-(4,5-diacetyloxy-2-carboxy-9,10-dioxoanthracen-1-yl)-9,10-dioxoanthracene-2-carboxylic acid
CID 141415222
[(2R,4S)-4-acetyloxy-4-(4-methoxyphenyl)butan-2-yl] acetate
CID 134966639

Frequently Asked Questions

What is the IUPAC name of [3-(1,3-diacetyloxybutyl)-9,10-dioxo-4-(2-oxopropyl)anthracen-1-yl] acetate?
The IUPAC name of [3-(1,3-diacetyloxybutyl)-9,10-dioxo-4-(2-oxopropyl)anthracen-1-yl] acetate (CID 132768427) is [3-(1,3-diacetyloxybutyl)-9,10-dioxo-4-(2-oxopropyl)anthracen-1-yl] acetate.
What is the SMILES notation for [3-(1,3-diacetyloxybutyl)-9,10-dioxo-4-(2-oxopropyl)anthracen-1-yl] acetate?
The canonical SMILES for [3-(1,3-diacetyloxybutyl)-9,10-dioxo-4-(2-oxopropyl)anthracen-1-yl] acetate is CC(=O)Cc1c(C(CC(C)OC(C)=O)OC(C)=O)cc(OC(C)=O)c2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of [3-(1,3-diacetyloxybutyl)-9,10-dioxo-4-(2-oxopropyl)anthracen-1-yl] acetate?
The InChIKey is GDFZCYBIXRSHDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26O9/c1-13(28)10-21-20(22(35-16(4)30)11-14(2)34-15(3)29)12-23(36-17(5)31)25-24(21)26(32)18-8-6-7-9-19(18)27(25)33/h6-9,12,14,22H,10-11H2,1-5H3.
What are the key properties of [3-(1,3-diacetyloxybutyl)-9,10-dioxo-4-(2-oxopropyl)anthracen-1-yl] acetate?
[3-(1,3-diacetyloxybutyl)-9,10-dioxo-4-(2-oxopropyl)anthracen-1-yl] acetate has a molecular weight of 494.50 g/mol, XLogP of 3.46, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,3-diacetyloxybutyl)-9,10-dioxo-4-(2-oxopropyl)anthracen-1-yl] acetate is sourced from PubChem (CID 132768427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).