1-(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)octyl acetate

C24H26O6 — CID 142627071

IUPAC1-(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)octyl acetate
SMILESCCCCCCCC(OC(C)=O)c1cc(O)c2c(c1O)C(=O)c1ccccc1C2=O
InChIInChI=1S/C24H26O6/c1-3-4-5-6-7-12-19(30-14(2)25)17-13-18(26)20-21(24(17)29)23(28)16-11-9-8-10-15(16)22(20)27/h8-11,13,19,26,29H,3-7,12H2,1-2H3
InChIKeyJVOIHFSHJTUGFX-UHFFFAOYSA-N
MW410.47 g/mol
LogP4.84
Rot. Bonds8

About 1-(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)octyl acetate

1-(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)octyl acetate (PubChem CID 142627071) has the molecular formula C24H26O6 and a molecular weight of 410.47 g/mol. Its IUPAC name is 1-(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)octyl acetate.

Molecular Properties

Compound Name1-(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)octyl acetate
PubChem CID142627071
Molecular FormulaC24H26O6
Molecular Weight410.47 g/mol
Exact Mass410.17
IUPAC Name1-(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)octyl acetate
SMILESCCCCCCCC(OC(C)=O)c1cc(O)c2c(c1O)C(=O)c1ccccc1C2=O
InChIInChI=1S/C24H26O6/c1-3-4-5-6-7-12-19(30-14(2)25)17-13-18(26)20-21(24(17)29)23(28)16-11-9-8-10-15(16)22(20)27/h8-11,13,19,26,29H,3-7,12H2,1-2H3
InChIKeyJVOIHFSHJTUGFX-UHFFFAOYSA-N
XLogP4.84
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)hexyl 2-(4-formamidophenyl)acetate
CID 142627049
[11-(4-aminocyclohexanecarbonyl)oxy-1,11-bis(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)undecyl] 4-aminocyclohexane-1-carboxylate;hydrochloride
CID 10056716
1-(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)tridecyl 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate
CID 10865466
1-(1,4,9,10-tetraoxoanthracen-2-yl)tridecyl acetate
CID 10648338
1,4-dihydroxy-2-(octylamino)anthracene-9,10-dione
CID 12678915
[(E)-1-(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)butylideneamino] acetate
CID 135528716
4-decoxy-1,2-dihydroxyanthracene-9,10-dione
CID 134215182
1,4-dihydroxy-2-[methoxy(propyl)amino]anthracene-9,10-dione
CID 21297122
1-(2-chlorophenyl)pentyl acetate
CID 141200843
2-(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)propanoic acid;ethane
CID 70538412
[(1S)-1-phenylpentyl] acetate
CID 12651064
1-amino-2-decoxy-4-hydroxyanthracene-9,10-dione
CID 90068747

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)octyl acetate?
The IUPAC name of 1-(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)octyl acetate (CID 142627071) is 1-(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)octyl acetate.
What is the SMILES notation for 1-(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)octyl acetate?
The canonical SMILES for 1-(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)octyl acetate is CCCCCCCC(OC(C)=O)c1cc(O)c2c(c1O)C(=O)c1ccccc1C2=O.
What is the InChIKey of 1-(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)octyl acetate?
The InChIKey is JVOIHFSHJTUGFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26O6/c1-3-4-5-6-7-12-19(30-14(2)25)17-13-18(26)20-21(24(17)29)23(28)16-11-9-8-10-15(16)22(20)27/h8-11,13,19,26,29H,3-7,12H2,1-2H3.
What are the key properties of 1-(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)octyl acetate?
1-(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)octyl acetate has a molecular weight of 410.47 g/mol, XLogP of 4.84, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)octyl acetate is sourced from PubChem (CID 142627071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).