(1-methoxy-3-methyl-7,8-dioxoanthracen-2-yl) acetate

C18H14O5 — CID 617663

IUPAC(1-methoxy-3-methyl-7,8-dioxoanthracen-2-yl) acetate
SMILESCOc1c(OC(C)=O)c(C)cc2cc3c(cc12)C(=O)C(=O)C=C3
InChIInChI=1S/C18H14O5/c1-9-6-12-7-11-4-5-15(20)16(21)13(11)8-14(12)18(22-3)17(9)23-10(2)19/h4-8H,1-3H3
InChIKeyKQSLSXGKICRZLG-UHFFFAOYSA-N
MW310.31 g/mol
LogP2.86
Rot. Bonds2

About (1-methoxy-3-methyl-7,8-dioxoanthracen-2-yl) acetate

(1-methoxy-3-methyl-7,8-dioxoanthracen-2-yl) acetate (PubChem CID 617663) has the molecular formula C18H14O5 and a molecular weight of 310.31 g/mol. Its IUPAC name is (1-methoxy-3-methyl-7,8-dioxoanthracen-2-yl) acetate.

Molecular Properties

Compound Name(1-methoxy-3-methyl-7,8-dioxoanthracen-2-yl) acetate
PubChem CID617663
Molecular FormulaC18H14O5
Molecular Weight310.31 g/mol
Exact Mass310.08
IUPAC Name(1-methoxy-3-methyl-7,8-dioxoanthracen-2-yl) acetate
SMILESCOc1c(OC(C)=O)c(C)cc2cc3c(cc12)C(=O)C(=O)C=C3
InChIInChI=1S/C18H14O5/c1-9-6-12-7-11-4-5-15(20)16(21)13(11)8-14(12)18(22-3)17(9)23-10(2)19/h4-8H,1-3H3
InChIKeyKQSLSXGKICRZLG-UHFFFAOYSA-N
XLogP2.86
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-methoxy-3-methyl-7,8-dioxoanthracen-2-yl) acetate?
The IUPAC name of (1-methoxy-3-methyl-7,8-dioxoanthracen-2-yl) acetate (CID 617663) is (1-methoxy-3-methyl-7,8-dioxoanthracen-2-yl) acetate.
What is the SMILES notation for (1-methoxy-3-methyl-7,8-dioxoanthracen-2-yl) acetate?
The canonical SMILES for (1-methoxy-3-methyl-7,8-dioxoanthracen-2-yl) acetate is COc1c(OC(C)=O)c(C)cc2cc3c(cc12)C(=O)C(=O)C=C3.
What is the InChIKey of (1-methoxy-3-methyl-7,8-dioxoanthracen-2-yl) acetate?
The InChIKey is KQSLSXGKICRZLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14O5/c1-9-6-12-7-11-4-5-15(20)16(21)13(11)8-14(12)18(22-3)17(9)23-10(2)19/h4-8H,1-3H3.
What are the key properties of (1-methoxy-3-methyl-7,8-dioxoanthracen-2-yl) acetate?
(1-methoxy-3-methyl-7,8-dioxoanthracen-2-yl) acetate has a molecular weight of 310.31 g/mol, XLogP of 2.86, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methoxy-3-methyl-7,8-dioxoanthracen-2-yl) acetate is sourced from PubChem (CID 617663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).