(4,5-dihydroxy-9,10-dioxoanthracen-2-yl)methyl acetate

C17H12O6 — CID 10425624

IUPAC(4,5-dihydroxy-9,10-dioxoanthracen-2-yl)methyl acetate
SMILESCC(=O)OCc1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O
InChIInChI=1S/C17H12O6/c1-8(18)23-7-9-5-11-15(13(20)6-9)17(22)14-10(16(11)21)3-2-4-12(14)19/h2-6,19-20H,7H2,1H3
InChIKeyFUECAILUKAJTBR-UHFFFAOYSA-N
MW312.28 g/mol
LogP1.94
Rot. Bonds2

About (4,5-dihydroxy-9,10-dioxoanthracen-2-yl)methyl acetate

(4,5-dihydroxy-9,10-dioxoanthracen-2-yl)methyl acetate (PubChem CID 10425624) has the molecular formula C17H12O6 and a molecular weight of 312.28 g/mol. Its IUPAC name is (4,5-dihydroxy-9,10-dioxoanthracen-2-yl)methyl acetate.

Molecular Properties

Compound Name(4,5-dihydroxy-9,10-dioxoanthracen-2-yl)methyl acetate
PubChem CID10425624
Molecular FormulaC17H12O6
Molecular Weight312.28 g/mol
Exact Mass312.06
IUPAC Name(4,5-dihydroxy-9,10-dioxoanthracen-2-yl)methyl acetate
SMILESCC(=O)OCc1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O
InChIInChI=1S/C17H12O6/c1-8(18)23-7-9-5-11-15(13(20)6-9)17(22)14-10(16(11)21)3-2-4-12(14)19/h2-6,19-20H,7H2,1H3
InChIKeyFUECAILUKAJTBR-UHFFFAOYSA-N
XLogP1.94
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.28
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4,5-dihydroxy-9,10-dioxoanthracen-2-yl)methyl acetate?
The IUPAC name of (4,5-dihydroxy-9,10-dioxoanthracen-2-yl)methyl acetate (CID 10425624) is (4,5-dihydroxy-9,10-dioxoanthracen-2-yl)methyl acetate.
What is the SMILES notation for (4,5-dihydroxy-9,10-dioxoanthracen-2-yl)methyl acetate?
The canonical SMILES for (4,5-dihydroxy-9,10-dioxoanthracen-2-yl)methyl acetate is CC(=O)OCc1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O.
What is the InChIKey of (4,5-dihydroxy-9,10-dioxoanthracen-2-yl)methyl acetate?
The InChIKey is FUECAILUKAJTBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12O6/c1-8(18)23-7-9-5-11-15(13(20)6-9)17(22)14-10(16(11)21)3-2-4-12(14)19/h2-6,19-20H,7H2,1H3.
What are the key properties of (4,5-dihydroxy-9,10-dioxoanthracen-2-yl)methyl acetate?
(4,5-dihydroxy-9,10-dioxoanthracen-2-yl)methyl acetate has a molecular weight of 312.28 g/mol, XLogP of 1.94, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5-dihydroxy-9,10-dioxoanthracen-2-yl)methyl acetate is sourced from PubChem (CID 10425624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).