(6-acetyloxy-1-hydroxy-5-methoxy-7-methyl-9,10-dioxoanthracen-2-yl) acetate

C20H16O8 — CID 100997919

IUPAC(6-acetyloxy-1-hydroxy-5-methoxy-7-methyl-9,10-dioxoanthracen-2-yl) acetate
SMILESCOc1c(OC(C)=O)c(C)cc2c1C(=O)c1ccc(OC(C)=O)c(O)c1C2=O
InChIInChI=1S/C20H16O8/c1-8-7-12-15(20(26-4)19(8)28-10(3)22)16(23)11-5-6-13(27-9(2)21)18(25)14(11)17(12)24/h5-7,25H,1-4H3
InChIKeyCHSHBMPXWNSLNM-UHFFFAOYSA-N
MW384.34 g/mol
LogP2.34
Rot. Bonds3

About (6-acetyloxy-1-hydroxy-5-methoxy-7-methyl-9,10-dioxoanthracen-2-yl) acetate

(6-acetyloxy-1-hydroxy-5-methoxy-7-methyl-9,10-dioxoanthracen-2-yl) acetate (PubChem CID 100997919) has the molecular formula C20H16O8 and a molecular weight of 384.34 g/mol. Its IUPAC name is (6-acetyloxy-1-hydroxy-5-methoxy-7-methyl-9,10-dioxoanthracen-2-yl) acetate.

Molecular Properties

Compound Name(6-acetyloxy-1-hydroxy-5-methoxy-7-methyl-9,10-dioxoanthracen-2-yl) acetate
PubChem CID100997919
Molecular FormulaC20H16O8
Molecular Weight384.34 g/mol
Exact Mass384.08
IUPAC Name(6-acetyloxy-1-hydroxy-5-methoxy-7-methyl-9,10-dioxoanthracen-2-yl) acetate
SMILESCOc1c(OC(C)=O)c(C)cc2c1C(=O)c1ccc(OC(C)=O)c(O)c1C2=O
InChIInChI=1S/C20H16O8/c1-8-7-12-15(20(26-4)19(8)28-10(3)22)16(23)11-5-6-13(27-9(2)21)18(25)14(11)17(12)24/h5-7,25H,1-4H3
InChIKeyCHSHBMPXWNSLNM-UHFFFAOYSA-N
XLogP2.34
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.34
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

2,8-dihydroxy-1,7-dimethoxy-3-methylanthracene-9,10-dione
CID 122196300
(1-hydroxy-8-methoxy-9,10-dioxoanthracen-2-yl) acetate
CID 67569882
(2-methyl-9,10-dioxoanthracen-1-yl) acetate
CID 5146503
2-hydroxy-1,3,7-trimethoxy-6-methylanthracene-9,10-dione
CID 163080913
(2-acetyl-3,6-dimethyl-9,10-dioxoanthracen-1-yl) acetate
CID 10125866
6,7-dihydroxy-1-methoxy-2-methylanthracene-9,10-dione
CID 86142829
1,3,8-trihydroxy-2-methoxy-7-methylanthracene-9,10-dione
CID 25203826
(2,4-dimethoxy-3-methylphenyl) acetate
CID 10899866
(3-acetyloxy-2,4-dihydroxyphenyl) acetate
CID 23045362
(4-methoxy-2,6-dimethylphenyl) acetate
CID 11816390
(5,8-diacetyloxy-9,10-dioxoanthracen-2-yl) acetate
CID 57062472
7-hydroxy-2-methoxy-1,6-dimethylanthracene-9,10-dione
CID 156783023

Frequently Asked Questions

What is the IUPAC name of (6-acetyloxy-1-hydroxy-5-methoxy-7-methyl-9,10-dioxoanthracen-2-yl) acetate?
The IUPAC name of (6-acetyloxy-1-hydroxy-5-methoxy-7-methyl-9,10-dioxoanthracen-2-yl) acetate (CID 100997919) is (6-acetyloxy-1-hydroxy-5-methoxy-7-methyl-9,10-dioxoanthracen-2-yl) acetate.
What is the SMILES notation for (6-acetyloxy-1-hydroxy-5-methoxy-7-methyl-9,10-dioxoanthracen-2-yl) acetate?
The canonical SMILES for (6-acetyloxy-1-hydroxy-5-methoxy-7-methyl-9,10-dioxoanthracen-2-yl) acetate is COc1c(OC(C)=O)c(C)cc2c1C(=O)c1ccc(OC(C)=O)c(O)c1C2=O.
What is the InChIKey of (6-acetyloxy-1-hydroxy-5-methoxy-7-methyl-9,10-dioxoanthracen-2-yl) acetate?
The InChIKey is CHSHBMPXWNSLNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16O8/c1-8-7-12-15(20(26-4)19(8)28-10(3)22)16(23)11-5-6-13(27-9(2)21)18(25)14(11)17(12)24/h5-7,25H,1-4H3.
What are the key properties of (6-acetyloxy-1-hydroxy-5-methoxy-7-methyl-9,10-dioxoanthracen-2-yl) acetate?
(6-acetyloxy-1-hydroxy-5-methoxy-7-methyl-9,10-dioxoanthracen-2-yl) acetate has a molecular weight of 384.34 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6-acetyloxy-1-hydroxy-5-methoxy-7-methyl-9,10-dioxoanthracen-2-yl) acetate is sourced from PubChem (CID 100997919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).