methyl 2-ethyl-5-hydroxy-7-methoxy-6,11-dioxo-1,4-dihydrotetracene-1-carboxylate

C23H20O6 — CID 23260671

IUPACmethyl 2-ethyl-5-hydroxy-7-methoxy-6,11-dioxo-1,4-dihydrotetracene-1-carboxylate
SMILESCCC1=CCc2c(cc3c(c2O)C(=O)c2c(OC)cccc2C3=O)C1C(=O)OC
InChIInChI=1S/C23H20O6/c1-4-11-8-9-12-14(17(11)23(27)29-3)10-15-19(21(12)25)22(26)18-13(20(15)24)6-5-7-16(18)28-2/h5-8,10,17,25H,4,9H2,1-3H3
InChIKeyNCIXSQKVSHUOEK-UHFFFAOYSA-N
MW392.41 g/mol
LogP3.33
Rot. Bonds3

About methyl 2-ethyl-5-hydroxy-7-methoxy-6,11-dioxo-1,4-dihydrotetracene-1-carboxylate

methyl 2-ethyl-5-hydroxy-7-methoxy-6,11-dioxo-1,4-dihydrotetracene-1-carboxylate (PubChem CID 23260671) has the molecular formula C23H20O6 and a molecular weight of 392.41 g/mol. Its IUPAC name is methyl 2-ethyl-5-hydroxy-7-methoxy-6,11-dioxo-1,4-dihydrotetracene-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-ethyl-5-hydroxy-7-methoxy-6,11-dioxo-1,4-dihydrotetracene-1-carboxylate
PubChem CID23260671
Molecular FormulaC23H20O6
Molecular Weight392.41 g/mol
Exact Mass392.13
IUPAC Namemethyl 2-ethyl-5-hydroxy-7-methoxy-6,11-dioxo-1,4-dihydrotetracene-1-carboxylate
SMILESCCC1=CCc2c(cc3c(c2O)C(=O)c2c(OC)cccc2C3=O)C1C(=O)OC
InChIInChI=1S/C23H20O6/c1-4-11-8-9-12-14(17(11)23(27)29-3)10-15-19(21(12)25)22(26)18-13(20(15)24)6-5-7-16(18)28-2/h5-8,10,17,25H,4,9H2,1-3H3
InChIKeyNCIXSQKVSHUOEK-UHFFFAOYSA-N
XLogP3.33
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.41
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl (1R,2R)-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate
CID 15559458
1-hydroxy-2-(1-hydroxyethyl)-8-methoxyanthracene-9,10-dione
CID 11300971
3-[(4-acetylpiperazin-1-yl)methyl]-1,8-dimethoxyanthracene-9,10-dione
CID 155664851
1-hydroxy-8-methoxy-2-(3-oxobutanoyl)anthracene-9,10-dione
CID 11772093
11-hydroxy-1,10-dimethoxy-8-methyltetracene-5,12-dione
CID 10066319
6,11-dihydroxy-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione;ethane
CID 123863601
(1-hydroxy-8-methoxy-9,10-dioxoanthracen-2-yl) acetate
CID 67569882
methyl (1R,2S,4R)-2-ethyl-2,4,5,7-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate
CID 162958247
8-acetyl-6,11-dihydroxy-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione;methoxyethane
CID 145293696
2-ethyl-5-hydroxy-7-methoxy-6,11-dioxo-1-trimethylsilyloxy-3,4-dihydro-2H-tetracene-1-carbonitrile
CID 13224429
methyl 2-(1,4-dihydroxy-5-methoxy-9,10-dioxoanthracen-2-yl)acetate
CID 95931027
1-hydroxy-5-methoxy-2-(2-oxopropyl)anthracene-9,10-dione
CID 11109668

Frequently Asked Questions

What is the IUPAC name of methyl 2-ethyl-5-hydroxy-7-methoxy-6,11-dioxo-1,4-dihydrotetracene-1-carboxylate?
The IUPAC name of methyl 2-ethyl-5-hydroxy-7-methoxy-6,11-dioxo-1,4-dihydrotetracene-1-carboxylate (CID 23260671) is methyl 2-ethyl-5-hydroxy-7-methoxy-6,11-dioxo-1,4-dihydrotetracene-1-carboxylate.
What is the SMILES notation for methyl 2-ethyl-5-hydroxy-7-methoxy-6,11-dioxo-1,4-dihydrotetracene-1-carboxylate?
The canonical SMILES for methyl 2-ethyl-5-hydroxy-7-methoxy-6,11-dioxo-1,4-dihydrotetracene-1-carboxylate is CCC1=CCc2c(cc3c(c2O)C(=O)c2c(OC)cccc2C3=O)C1C(=O)OC.
What is the InChIKey of methyl 2-ethyl-5-hydroxy-7-methoxy-6,11-dioxo-1,4-dihydrotetracene-1-carboxylate?
The InChIKey is NCIXSQKVSHUOEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20O6/c1-4-11-8-9-12-14(17(11)23(27)29-3)10-15-19(21(12)25)22(26)18-13(20(15)24)6-5-7-16(18)28-2/h5-8,10,17,25H,4,9H2,1-3H3.
What are the key properties of methyl 2-ethyl-5-hydroxy-7-methoxy-6,11-dioxo-1,4-dihydrotetracene-1-carboxylate?
methyl 2-ethyl-5-hydroxy-7-methoxy-6,11-dioxo-1,4-dihydrotetracene-1-carboxylate has a molecular weight of 392.41 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethyl-5-hydroxy-7-methoxy-6,11-dioxo-1,4-dihydrotetracene-1-carboxylate is sourced from PubChem (CID 23260671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).