methyl 3,8,9,10-tetramethoxy-1-methylanthracene-2-carboperoxoate

C21H22O7 — CID 19933328

IUPACmethyl 3,8,9,10-tetramethoxy-1-methylanthracene-2-carboperoxoate
SMILESCOOC(=O)c1c(OC)cc2c(OC)c3cccc(OC)c3c(OC)c2c1C
InChIInChI=1S/C21H22O7/c1-11-16-13(10-15(24-3)17(11)21(22)28-27-6)19(25-4)12-8-7-9-14(23-2)18(12)20(16)26-5/h7-10H,1-6H3
InChIKeyCCRRUGPCRANVOV-UHFFFAOYSA-N
MW386.40 g/mol
LogP4.05
Rot. Bonds6

About methyl 3,8,9,10-tetramethoxy-1-methylanthracene-2-carboperoxoate

methyl 3,8,9,10-tetramethoxy-1-methylanthracene-2-carboperoxoate (PubChem CID 19933328) has the molecular formula C21H22O7 and a molecular weight of 386.40 g/mol. Its IUPAC name is methyl 3,8,9,10-tetramethoxy-1-methylanthracene-2-carboperoxoate.

Molecular Properties

Compound Namemethyl 3,8,9,10-tetramethoxy-1-methylanthracene-2-carboperoxoate
PubChem CID19933328
Molecular FormulaC21H22O7
Molecular Weight386.40 g/mol
Exact Mass386.14
IUPAC Namemethyl 3,8,9,10-tetramethoxy-1-methylanthracene-2-carboperoxoate
SMILESCOOC(=O)c1c(OC)cc2c(OC)c3cccc(OC)c3c(OC)c2c1C
InChIInChI=1S/C21H22O7/c1-11-16-13(10-15(24-3)17(11)21(22)28-27-6)19(25-4)12-8-7-9-14(23-2)18(12)20(16)26-5/h7-10H,1-6H3
InChIKeyCCRRUGPCRANVOV-UHFFFAOYSA-N
XLogP4.05
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

methyl 2,3,4-trimethoxybenzenecarboperoxoate
CID 173266032
(E)-1-(1,8,9,10-tetramethoxy-3-methylanthracen-2-yl)but-2-en-1-ol
CID 23642399
methyl 3,4,6-trimethoxy-2-methylbenzoate
CID 14037919
butan-2-yl 2,6-dimethoxybenzenecarboperoxoate
CID 173266233
3-methoxy-2-methylbenzenecarboperoxoic acid
CID 174349354
methyl 3-methoxy-2-methylbenzoate
CID 12527049
ethyl 3,8-dimethoxynaphthalene-2-carboxylate
CID 170872170
(4-acetyloxy-3,8-dimethoxynaphthalen-1-yl) acetate
CID 19873029
ethyl 2-(2,6-dimethoxyphenyl)-2-oxoacetate
CID 22560922
dimethyl 2,4-dimethylbenzene-1,3-dicarboperoxoate
CID 174398827
2-fluoro-1,4,8-trimethoxynaphthalene
CID 11253337
(2,3-dimethoxyphenyl) 3,4,5-trihydroxybenzoate
CID 175496611

Frequently Asked Questions

What is the IUPAC name of methyl 3,8,9,10-tetramethoxy-1-methylanthracene-2-carboperoxoate?
The IUPAC name of methyl 3,8,9,10-tetramethoxy-1-methylanthracene-2-carboperoxoate (CID 19933328) is methyl 3,8,9,10-tetramethoxy-1-methylanthracene-2-carboperoxoate.
What is the SMILES notation for methyl 3,8,9,10-tetramethoxy-1-methylanthracene-2-carboperoxoate?
The canonical SMILES for methyl 3,8,9,10-tetramethoxy-1-methylanthracene-2-carboperoxoate is COOC(=O)c1c(OC)cc2c(OC)c3cccc(OC)c3c(OC)c2c1C.
What is the InChIKey of methyl 3,8,9,10-tetramethoxy-1-methylanthracene-2-carboperoxoate?
The InChIKey is CCRRUGPCRANVOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O7/c1-11-16-13(10-15(24-3)17(11)21(22)28-27-6)19(25-4)12-8-7-9-14(23-2)18(12)20(16)26-5/h7-10H,1-6H3.
What are the key properties of methyl 3,8,9,10-tetramethoxy-1-methylanthracene-2-carboperoxoate?
methyl 3,8,9,10-tetramethoxy-1-methylanthracene-2-carboperoxoate has a molecular weight of 386.40 g/mol, XLogP of 4.05, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,8,9,10-tetramethoxy-1-methylanthracene-2-carboperoxoate is sourced from PubChem (CID 19933328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).