methyl 5,7-dihydroxy-2-methyl-4,6,11-trioxo-3H-tetracene-1-carboxylate

C21H14O7 — CID 5289026

IUPACmethyl 5,7-dihydroxy-2-methyl-4,6,11-trioxo-3H-tetracene-1-carboxylate
SMILESCOC(=O)C1=C(C)CC(=O)c2c1cc1c(c2O)C(=O)c2c(O)cccc2C1=O
InChIInChI=1S/C21H14O7/c1-8-6-13(23)16-10(14(8)21(27)28-2)7-11-17(20(16)26)19(25)15-9(18(11)24)4-3-5-12(15)22/h3-5,7,22,26H,6H2,1-2H3
InChIKeyQHNJNOBWURJIEK-UHFFFAOYSA-N
MW378.34 g/mol
LogP2.41
Rot. Bonds1

About methyl 5,7-dihydroxy-2-methyl-4,6,11-trioxo-3H-tetracene-1-carboxylate

methyl 5,7-dihydroxy-2-methyl-4,6,11-trioxo-3H-tetracene-1-carboxylate (PubChem CID 5289026) has the molecular formula C21H14O7 and a molecular weight of 378.34 g/mol. Its IUPAC name is methyl 5,7-dihydroxy-2-methyl-4,6,11-trioxo-3H-tetracene-1-carboxylate.

Molecular Properties

Compound Namemethyl 5,7-dihydroxy-2-methyl-4,6,11-trioxo-3H-tetracene-1-carboxylate
PubChem CID5289026
Molecular FormulaC21H14O7
Molecular Weight378.34 g/mol
Exact Mass378.07
IUPAC Namemethyl 5,7-dihydroxy-2-methyl-4,6,11-trioxo-3H-tetracene-1-carboxylate
SMILESCOC(=O)C1=C(C)CC(=O)c2c1cc1c(c2O)C(=O)c2c(O)cccc2C1=O
InChIInChI=1S/C21H14O7/c1-8-6-13(23)16-10(14(8)21(27)28-2)7-11-17(20(16)26)19(25)15-9(18(11)24)4-3-5-12(15)22/h3-5,7,22,26H,6H2,1-2H3
InChIKeyQHNJNOBWURJIEK-UHFFFAOYSA-N
XLogP2.41
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.34
LogP ≤ 52.41
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 methyl 5,7-dihydroxy-2-methyl-4,6,11-trioxo-3H-tetracene-1-carboxylate?
The IUPAC name of methyl 5,7-dihydroxy-2-methyl-4,6,11-trioxo-3H-tetracene-1-carboxylate (CID 5289026) is methyl 5,7-dihydroxy-2-methyl-4,6,11-trioxo-3H-tetracene-1-carboxylate.
What is the SMILES notation for methyl 5,7-dihydroxy-2-methyl-4,6,11-trioxo-3H-tetracene-1-carboxylate?
The canonical SMILES for methyl 5,7-dihydroxy-2-methyl-4,6,11-trioxo-3H-tetracene-1-carboxylate is COC(=O)C1=C(C)CC(=O)c2c1cc1c(c2O)C(=O)c2c(O)cccc2C1=O.
What is the InChIKey of methyl 5,7-dihydroxy-2-methyl-4,6,11-trioxo-3H-tetracene-1-carboxylate?
The InChIKey is QHNJNOBWURJIEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14O7/c1-8-6-13(23)16-10(14(8)21(27)28-2)7-11-17(20(16)26)19(25)15-9(18(11)24)4-3-5-12(15)22/h3-5,7,22,26H,6H2,1-2H3.
What are the key properties of methyl 5,7-dihydroxy-2-methyl-4,6,11-trioxo-3H-tetracene-1-carboxylate?
methyl 5,7-dihydroxy-2-methyl-4,6,11-trioxo-3H-tetracene-1-carboxylate has a molecular weight of 378.34 g/mol, XLogP of 2.41, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5,7-dihydroxy-2-methyl-4,6,11-trioxo-3H-tetracene-1-carboxylate is sourced from PubChem (CID 5289026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).