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

C20H18O6 — CID 15360689

IUPAC1-(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)butyl acetate
SMILESCCCC(OC(C)=O)c1cc(O)c2c(c1O)C(=O)c1ccccc1C2=O
InChIInChI=1S/C20H18O6/c1-3-6-15(26-10(2)21)13-9-14(22)16-17(20(13)25)19(24)12-8-5-4-7-11(12)18(16)23/h4-5,7-9,15,22,25H,3,6H2,1-2H3
InChIKeyPCZJXGNJJGSLJJ-UHFFFAOYSA-N
MW354.36 g/mol
LogP3.28
Rot. Bonds4

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

1-(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)butyl acetate (PubChem CID 15360689) has the molecular formula C20H18O6 and a molecular weight of 354.36 g/mol. Its IUPAC name is 1-(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)butyl acetate.

Molecular Properties

Compound Name1-(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)butyl acetate
PubChem CID15360689
Molecular FormulaC20H18O6
Molecular Weight354.36 g/mol
Exact Mass354.11
IUPAC Name1-(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)butyl acetate
SMILESCCCC(OC(C)=O)c1cc(O)c2c(c1O)C(=O)c1ccccc1C2=O
InChIInChI=1S/C20H18O6/c1-3-6-15(26-10(2)21)13-9-14(22)16-17(20(13)25)19(24)12-8-5-4-7-11(12)18(16)23/h4-5,7-9,15,22,25H,3,6H2,1-2H3
InChIKeyPCZJXGNJJGSLJJ-UHFFFAOYSA-N
XLogP3.28
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 53.28
H-Bond Donors ≤ 52
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

Rhein
CID 10168
Diacerein
CID 26248
Carmine
CID 14749
Carminic Acid
CID 10255083
Quinizarin
CID 6688
Aloe emodin
CID 10207
Menthyl Salicylate
CID 20055232
Nanaomycin A
CID 442757
1,4-Dihydroxy-2-naphthoic acid
CID 671
Mollugin
CID 124219
eta-Pyrromycinone
CID 120369
Beta-Hydroxyisovalerylshikonin
CID 479502

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)butyl acetate?
The IUPAC name of 1-(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)butyl acetate (CID 15360689) is 1-(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)butyl acetate.
What is the SMILES notation for 1-(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)butyl acetate?
The canonical SMILES for 1-(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)butyl acetate is CCCC(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)butyl acetate?
The InChIKey is PCZJXGNJJGSLJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O6/c1-3-6-15(26-10(2)21)13-9-14(22)16-17(20(13)25)19(24)12-8-5-4-7-11(12)18(16)23/h4-5,7-9,15,22,25H,3,6H2,1-2H3.
What are the key properties of 1-(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)butyl acetate?
1-(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)butyl acetate has a molecular weight of 354.36 g/mol, XLogP of 3.28, 4 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)butyl acetate is sourced from PubChem (CID 15360689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).