ethyl 2-(4,5-dihydroxy-7-methyl-9,10-dioxoanthracen-2-yl)oxy-2-methylpropanoate

C21H20O7 — CID 155526386

IUPACethyl 2-(4,5-dihydroxy-7-methyl-9,10-dioxoanthracen-2-yl)oxy-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)Oc1cc(O)c2c(c1)C(=O)c1cc(C)cc(O)c1C2=O
InChIInChI=1S/C21H20O7/c1-5-27-20(26)21(3,4)28-11-8-13-17(15(23)9-11)19(25)16-12(18(13)24)6-10(2)7-14(16)22/h6-9,22-23H,5H2,1-4H3
InChIKeyCXOQEHYEVVEOLV-UHFFFAOYSA-N
MW384.38 g/mol
LogP2.90
Rot. Bonds4

About ethyl 2-(4,5-dihydroxy-7-methyl-9,10-dioxoanthracen-2-yl)oxy-2-methylpropanoate

ethyl 2-(4,5-dihydroxy-7-methyl-9,10-dioxoanthracen-2-yl)oxy-2-methylpropanoate (PubChem CID 155526386) has the molecular formula C21H20O7 and a molecular weight of 384.38 g/mol. Its IUPAC name is ethyl 2-(4,5-dihydroxy-7-methyl-9,10-dioxoanthracen-2-yl)oxy-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-(4,5-dihydroxy-7-methyl-9,10-dioxoanthracen-2-yl)oxy-2-methylpropanoate
PubChem CID155526386
Molecular FormulaC21H20O7
Molecular Weight384.38 g/mol
Exact Mass384.12
IUPAC Nameethyl 2-(4,5-dihydroxy-7-methyl-9,10-dioxoanthracen-2-yl)oxy-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)Oc1cc(O)c2c(c1)C(=O)c1cc(C)cc(O)c1C2=O
InChIInChI=1S/C21H20O7/c1-5-27-20(26)21(3,4)28-11-8-13-17(15(23)9-11)19(25)16-12(18(13)24)6-10(2)7-14(16)22/h6-9,22-23H,5H2,1-4H3
InChIKeyCXOQEHYEVVEOLV-UHFFFAOYSA-N
XLogP2.90
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.38
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 ethyl 2-(4,5-dihydroxy-7-methyl-9,10-dioxoanthracen-2-yl)oxy-2-methylpropanoate?
The IUPAC name of ethyl 2-(4,5-dihydroxy-7-methyl-9,10-dioxoanthracen-2-yl)oxy-2-methylpropanoate (CID 155526386) is ethyl 2-(4,5-dihydroxy-7-methyl-9,10-dioxoanthracen-2-yl)oxy-2-methylpropanoate.
What is the SMILES notation for ethyl 2-(4,5-dihydroxy-7-methyl-9,10-dioxoanthracen-2-yl)oxy-2-methylpropanoate?
The canonical SMILES for ethyl 2-(4,5-dihydroxy-7-methyl-9,10-dioxoanthracen-2-yl)oxy-2-methylpropanoate is CCOC(=O)C(C)(C)Oc1cc(O)c2c(c1)C(=O)c1cc(C)cc(O)c1C2=O.
What is the InChIKey of ethyl 2-(4,5-dihydroxy-7-methyl-9,10-dioxoanthracen-2-yl)oxy-2-methylpropanoate?
The InChIKey is CXOQEHYEVVEOLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O7/c1-5-27-20(26)21(3,4)28-11-8-13-17(15(23)9-11)19(25)16-12(18(13)24)6-10(2)7-14(16)22/h6-9,22-23H,5H2,1-4H3.
What are the key properties of ethyl 2-(4,5-dihydroxy-7-methyl-9,10-dioxoanthracen-2-yl)oxy-2-methylpropanoate?
ethyl 2-(4,5-dihydroxy-7-methyl-9,10-dioxoanthracen-2-yl)oxy-2-methylpropanoate has a molecular weight of 384.38 g/mol, XLogP of 2.90, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4,5-dihydroxy-7-methyl-9,10-dioxoanthracen-2-yl)oxy-2-methylpropanoate is sourced from PubChem (CID 155526386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).