(1-hydroxy-8-methoxy-9,10-dioxoanthracen-2-yl) acetate

C17H12O6 — CID 67569882

IUPAC(1-hydroxy-8-methoxy-9,10-dioxoanthracen-2-yl) acetate
SMILESCOc1cccc2c1C(=O)c1c(ccc(OC(C)=O)c1O)C2=O
InChIInChI=1S/C17H12O6/c1-8(18)23-12-7-6-10-14(16(12)20)17(21)13-9(15(10)19)4-3-5-11(13)22-2/h3-7,20H,1-2H3
InChIKeyJVBVKSWRRSERQU-UHFFFAOYSA-N
MW312.28 g/mol
LogP2.10
Rot. Bonds2

About (1-hydroxy-8-methoxy-9,10-dioxoanthracen-2-yl) acetate

(1-hydroxy-8-methoxy-9,10-dioxoanthracen-2-yl) acetate (PubChem CID 67569882) has the molecular formula C17H12O6 and a molecular weight of 312.28 g/mol. Its IUPAC name is (1-hydroxy-8-methoxy-9,10-dioxoanthracen-2-yl) acetate.

Molecular Properties

Compound Name(1-hydroxy-8-methoxy-9,10-dioxoanthracen-2-yl) acetate
PubChem CID67569882
Molecular FormulaC17H12O6
Molecular Weight312.28 g/mol
Exact Mass312.06
IUPAC Name(1-hydroxy-8-methoxy-9,10-dioxoanthracen-2-yl) acetate
SMILESCOc1cccc2c1C(=O)c1c(ccc(OC(C)=O)c1O)C2=O
InChIInChI=1S/C17H12O6/c1-8(18)23-12-7-6-10-14(16(12)20)17(21)13-9(15(10)19)4-3-5-11(13)22-2/h3-7,20H,1-2H3
InChIKeyJVBVKSWRRSERQU-UHFFFAOYSA-N
XLogP2.10
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.28
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

1-hydroxy-8-methoxy-2-(2-methylprop-1-enyl)anthracene-9,10-dione
CID 10086578
1-hydroxy-8-methoxy-2-(3-oxobutanoyl)anthracene-9,10-dione
CID 11772093
1-hydroxy-5-methoxy-2-(2-oxopropyl)anthracene-9,10-dione
CID 11109668
1-hydroxy-2-(1-hydroxyethyl)-8-methoxyanthracene-9,10-dione
CID 11300971
[8-methoxy-9,10-dioxo-2-(3-oxopentyl)anthracen-1-yl] acetate
CID 95931228
(6-acetyloxy-1-hydroxy-5-methoxy-7-methyl-9,10-dioxoanthracen-2-yl) acetate
CID 100997919
1,5-dimethoxyfluoren-9-one
CID 19594782
ethyl 1-hydroxy-5-methoxy-9,10-dioxoanthracene-2-carboxylate
CID 134937894
4,5-diacetyloxy-1-(4,5-diacetyloxy-2-carboxy-9,10-dioxoanthracen-1-yl)-9,10-dioxoanthracene-2-carboxylic acid
CID 141415222
[8-acetyloxy-6-(2-methylpropanoyl)-9,10-dioxoanthracen-1-yl] acetate
CID 144798618
11-hydroxy-1,10-dimethoxy-8-methyltetracene-5,12-dione
CID 10066319
6,11-dihydroxy-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione;ethane
CID 123863601

Frequently Asked Questions

What is the IUPAC name of (1-hydroxy-8-methoxy-9,10-dioxoanthracen-2-yl) acetate?
The IUPAC name of (1-hydroxy-8-methoxy-9,10-dioxoanthracen-2-yl) acetate (CID 67569882) is (1-hydroxy-8-methoxy-9,10-dioxoanthracen-2-yl) acetate.
What is the SMILES notation for (1-hydroxy-8-methoxy-9,10-dioxoanthracen-2-yl) acetate?
The canonical SMILES for (1-hydroxy-8-methoxy-9,10-dioxoanthracen-2-yl) acetate is COc1cccc2c1C(=O)c1c(ccc(OC(C)=O)c1O)C2=O.
What is the InChIKey of (1-hydroxy-8-methoxy-9,10-dioxoanthracen-2-yl) acetate?
The InChIKey is JVBVKSWRRSERQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12O6/c1-8(18)23-12-7-6-10-14(16(12)20)17(21)13-9(15(10)19)4-3-5-11(13)22-2/h3-7,20H,1-2H3.
What are the key properties of (1-hydroxy-8-methoxy-9,10-dioxoanthracen-2-yl) acetate?
(1-hydroxy-8-methoxy-9,10-dioxoanthracen-2-yl) acetate has a molecular weight of 312.28 g/mol, XLogP of 2.10, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-hydroxy-8-methoxy-9,10-dioxoanthracen-2-yl) acetate is sourced from PubChem (CID 67569882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).