methyl 2-(9-hydroperoxy-3-methyl-10-oxoanthracen-9-yl)oxyacetate

C18H16O6 — CID 156632186

IUPACmethyl 2-(9-hydroperoxy-3-methyl-10-oxoanthracen-9-yl)oxyacetate
SMILESCOC(=O)COC1(OO)c2ccccc2C(=O)c2cc(C)ccc21
InChIInChI=1S/C18H16O6/c1-11-7-8-15-13(9-11)17(20)12-5-3-4-6-14(12)18(15,24-21)23-10-16(19)22-2/h3-9,21H,10H2,1-2H3
InChIKeyFDUDZRWDMZFXPT-UHFFFAOYSA-N
MW328.32 g/mol
LogP2.42
Rot. Bonds4

About methyl 2-(9-hydroperoxy-3-methyl-10-oxoanthracen-9-yl)oxyacetate

methyl 2-(9-hydroperoxy-3-methyl-10-oxoanthracen-9-yl)oxyacetate (PubChem CID 156632186) has the molecular formula C18H16O6 and a molecular weight of 328.32 g/mol. Its IUPAC name is methyl 2-(9-hydroperoxy-3-methyl-10-oxoanthracen-9-yl)oxyacetate.

Molecular Properties

Compound Namemethyl 2-(9-hydroperoxy-3-methyl-10-oxoanthracen-9-yl)oxyacetate
PubChem CID156632186
Molecular FormulaC18H16O6
Molecular Weight328.32 g/mol
Exact Mass328.09
IUPAC Namemethyl 2-(9-hydroperoxy-3-methyl-10-oxoanthracen-9-yl)oxyacetate
SMILESCOC(=O)COC1(OO)c2ccccc2C(=O)c2cc(C)ccc21
InChIInChI=1S/C18H16O6/c1-11-7-8-15-13(9-11)17(20)12-5-3-4-6-14(12)18(15,24-21)23-10-16(19)22-2/h3-9,21H,10H2,1-2H3
InChIKeyFDUDZRWDMZFXPT-UHFFFAOYSA-N
XLogP2.42
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

10-ethoxy-10-hydroperoxy-2-methylanthracen-9-one
CID 156632250
ethyl 2-(3-chloro-9-hydroperoxy-10-oxoanthracen-9-yl)oxyacetate
CID 156632204
(2-methylphenyl) 2-(9-hydroperoxy-10-oxoanthracen-9-yl)oxyacetate
CID 156632120
(9-hydroperoxy-3-methyl-10-oxoanthracen-9-yl) 2-methylpropyl carbonate
CID 156632254
10-hydroperoxy-10-methoxyanthracen-9-one
CID 12601747
10-butoxy-10-hydroperoxy-2-pentylanthracen-9-one
CID 156632281
10,10-bis(2-ethylhexoxy)-2-methylanthracen-9-one
CID 156632293
ethyl (9-hydroperoxy-10-oxo-3-pentylanthracen-9-yl) carbonate
CID 156632096
(3-chloro-9-hydroperoxy-10-oxoanthracen-9-yl) 2-methylpropanoate
CID 156632122
(9-hydroperoxy-10-oxo-3-pentylanthracen-9-yl) octanoate
CID 156632242
(9-hydroperoxy-10-oxo-3-pentylanthracen-9-yl) naphthalene-1-carboxylate
CID 156632288
methyl 2-[2-[9-[2-(2-methoxy-2-oxoethoxy)phenyl]fluoren-9-yl]phenoxy]acetate
CID 70139982

Frequently Asked Questions

What is the IUPAC name of methyl 2-(9-hydroperoxy-3-methyl-10-oxoanthracen-9-yl)oxyacetate?
The IUPAC name of methyl 2-(9-hydroperoxy-3-methyl-10-oxoanthracen-9-yl)oxyacetate (CID 156632186) is methyl 2-(9-hydroperoxy-3-methyl-10-oxoanthracen-9-yl)oxyacetate.
What is the SMILES notation for methyl 2-(9-hydroperoxy-3-methyl-10-oxoanthracen-9-yl)oxyacetate?
The canonical SMILES for methyl 2-(9-hydroperoxy-3-methyl-10-oxoanthracen-9-yl)oxyacetate is COC(=O)COC1(OO)c2ccccc2C(=O)c2cc(C)ccc21.
What is the InChIKey of methyl 2-(9-hydroperoxy-3-methyl-10-oxoanthracen-9-yl)oxyacetate?
The InChIKey is FDUDZRWDMZFXPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O6/c1-11-7-8-15-13(9-11)17(20)12-5-3-4-6-14(12)18(15,24-21)23-10-16(19)22-2/h3-9,21H,10H2,1-2H3.
What are the key properties of methyl 2-(9-hydroperoxy-3-methyl-10-oxoanthracen-9-yl)oxyacetate?
methyl 2-(9-hydroperoxy-3-methyl-10-oxoanthracen-9-yl)oxyacetate has a molecular weight of 328.32 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(9-hydroperoxy-3-methyl-10-oxoanthracen-9-yl)oxyacetate is sourced from PubChem (CID 156632186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).