methyl (1R,2S)-2,5,7-trihydroxy-2-methyl-4,6,11-trioxo-1,3-dihydrotetracene-1-carboxylate

C21H16O8 — CID 53297389

IUPACmethyl (1R,2S)-2,5,7-trihydroxy-2-methyl-4,6,11-trioxo-1,3-dihydrotetracene-1-carboxylate
SMILESCOC(=O)[C@@H]1c2cc3c(c(O)c2C(=O)C[C@]1(C)O)C(=O)c1c(O)cccc1C3=O
InChIInChI=1S/C21H16O8/c1-21(28)7-12(23)14-9(16(21)20(27)29-2)6-10-15(19(14)26)18(25)13-8(17(10)24)4-3-5-11(13)22/h3-6,16,22,26,28H,7H2,1-2H3/t16-,21-/m0/s1
InChIKeyNIJCZTKHKOATFT-KKSFZXQISA-N
MW396.35 g/mol
LogP1.47
Rot. Bonds1

About methyl (1R,2S)-2,5,7-trihydroxy-2-methyl-4,6,11-trioxo-1,3-dihydrotetracene-1-carboxylate

methyl (1R,2S)-2,5,7-trihydroxy-2-methyl-4,6,11-trioxo-1,3-dihydrotetracene-1-carboxylate (PubChem CID 53297389) has the molecular formula C21H16O8 and a molecular weight of 396.35 g/mol. Its IUPAC name is methyl (1R,2S)-2,5,7-trihydroxy-2-methyl-4,6,11-trioxo-1,3-dihydrotetracene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S)-2,5,7-trihydroxy-2-methyl-4,6,11-trioxo-1,3-dihydrotetracene-1-carboxylate
PubChem CID53297389
Molecular FormulaC21H16O8
Molecular Weight396.35 g/mol
Exact Mass396.08
IUPAC Namemethyl (1R,2S)-2,5,7-trihydroxy-2-methyl-4,6,11-trioxo-1,3-dihydrotetracene-1-carboxylate
SMILESCOC(=O)[C@@H]1c2cc3c(c(O)c2C(=O)C[C@]1(C)O)C(=O)c1c(O)cccc1C3=O
InChIInChI=1S/C21H16O8/c1-21(28)7-12(23)14-9(16(21)20(27)29-2)6-10-15(19(14)26)18(25)13-8(17(10)24)4-3-5-11(13)22/h3-6,16,22,26,28H,7H2,1-2H3/t16-,21-/m0/s1
InChIKeyNIJCZTKHKOATFT-KKSFZXQISA-N
XLogP1.47
TPSA138.20 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.35
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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 (1R,2S)-2,5,7-trihydroxy-2-methyl-4,6,11-trioxo-1,3-dihydrotetracene-1-carboxylate?
The IUPAC name of methyl (1R,2S)-2,5,7-trihydroxy-2-methyl-4,6,11-trioxo-1,3-dihydrotetracene-1-carboxylate (CID 53297389) is methyl (1R,2S)-2,5,7-trihydroxy-2-methyl-4,6,11-trioxo-1,3-dihydrotetracene-1-carboxylate.
What is the SMILES notation for methyl (1R,2S)-2,5,7-trihydroxy-2-methyl-4,6,11-trioxo-1,3-dihydrotetracene-1-carboxylate?
The canonical SMILES for methyl (1R,2S)-2,5,7-trihydroxy-2-methyl-4,6,11-trioxo-1,3-dihydrotetracene-1-carboxylate is COC(=O)[C@@H]1c2cc3c(c(O)c2C(=O)C[C@]1(C)O)C(=O)c1c(O)cccc1C3=O.
What is the InChIKey of methyl (1R,2S)-2,5,7-trihydroxy-2-methyl-4,6,11-trioxo-1,3-dihydrotetracene-1-carboxylate?
The InChIKey is NIJCZTKHKOATFT-KKSFZXQISA-N. The full InChI is InChI=1S/C21H16O8/c1-21(28)7-12(23)14-9(16(21)20(27)29-2)6-10-15(19(14)26)18(25)13-8(17(10)24)4-3-5-11(13)22/h3-6,16,22,26,28H,7H2,1-2H3/t16-,21-/m0/s1.
What are the key properties of methyl (1R,2S)-2,5,7-trihydroxy-2-methyl-4,6,11-trioxo-1,3-dihydrotetracene-1-carboxylate?
methyl (1R,2S)-2,5,7-trihydroxy-2-methyl-4,6,11-trioxo-1,3-dihydrotetracene-1-carboxylate has a molecular weight of 396.35 g/mol, XLogP of 1.47, 1 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S)-2,5,7-trihydroxy-2-methyl-4,6,11-trioxo-1,3-dihydrotetracene-1-carboxylate is sourced from PubChem (CID 53297389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).