(1R)-2-ethyl-5,7,9-trihydroxy-4,6,11-trioxo-1H-tetracene-1-carboxylic acid

C21H14O8 — CID 163024467

IUPAC(1R)-2-ethyl-5,7,9-trihydroxy-4,6,11-trioxo-1H-tetracene-1-carboxylic acid
SMILESCCC1=CC(=O)c2c(cc3c(c2O)C(=O)c2c(O)cc(O)cc2C3=O)[C@@H]1C(=O)O
InChIInChI=1S/C21H14O8/c1-2-7-3-12(23)15-9(14(7)21(28)29)6-11-17(19(15)26)20(27)16-10(18(11)25)4-8(22)5-13(16)24/h3-6,14,22,24,26H,2H2,1H3,(H,28,29)/t14-/m1/s1
InChIKeySGWZPKSIDOPHHL-CQSZACIVSA-N
MW394.34 g/mol
LogP2.28
Rot. Bonds2

About (1R)-2-ethyl-5,7,9-trihydroxy-4,6,11-trioxo-1H-tetracene-1-carboxylic acid

(1R)-2-ethyl-5,7,9-trihydroxy-4,6,11-trioxo-1H-tetracene-1-carboxylic acid (PubChem CID 163024467) has the molecular formula C21H14O8 and a molecular weight of 394.34 g/mol. Its IUPAC name is (1R)-2-ethyl-5,7,9-trihydroxy-4,6,11-trioxo-1H-tetracene-1-carboxylic acid.

Molecular Properties

Compound Name(1R)-2-ethyl-5,7,9-trihydroxy-4,6,11-trioxo-1H-tetracene-1-carboxylic acid
PubChem CID163024467
Molecular FormulaC21H14O8
Molecular Weight394.34 g/mol
Exact Mass394.07
IUPAC Name(1R)-2-ethyl-5,7,9-trihydroxy-4,6,11-trioxo-1H-tetracene-1-carboxylic acid
SMILESCCC1=CC(=O)c2c(cc3c(c2O)C(=O)c2c(O)cc(O)cc2C3=O)[C@@H]1C(=O)O
InChIInChI=1S/C21H14O8/c1-2-7-3-12(23)15-9(14(7)21(28)29)6-11-17(19(15)26)20(27)16-10(18(11)25)4-8(22)5-13(16)24/h3-6,14,22,24,26H,2H2,1H3,(H,28,29)/t14-/m1/s1
InChIKeySGWZPKSIDOPHHL-CQSZACIVSA-N
XLogP2.28
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.34
LogP ≤ 52.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_D(1)', 'substructure': 'N/A'}

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Related Compounds

1,3,8-trihydroxy-6-(1-hydroxybutyl)anthracene-9,10-dione
CID 162868479
1,4,5,7-tetrahydroxy-2-propylanthracene-9,10-dione
CID 163112840
3-[(1S,2S)-1,2-dihydroxypropyl]-1,6,8-trihydroxyanthracene-9,10-dione
CID 38357215
3-[(1R,2S)-1,2-dihydroxypropyl]-1,6,8-trihydroxyanthracene-9,10-dione
CID 38357224
5,7-dihydroxy-2-methoxynaphthalene-1,4-dione
CID 71713819
1,4,6,8-tetrahydroxy-2-(hydroxymethyl)anthracene-9,10-dione
CID 162965748
2-[(2R)-1,4-dihydroxybutan-2-yl]-1,3,6,8-tetrahydroxyanthracene-9,10-dione
CID 23451511
methyl 4-[(2S,4S,5S,6S)-5-[(2S,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-2,5,7,9-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate
CID 13050756
methyl 2-ethyl-5-hydroxy-7-methoxy-6,11-dioxo-1,4-dihydrotetracene-1-carboxylate
CID 23260671
2,4,5,7,9-pentahydroxy-2-methyl-3,4-dihydronaphtho[2,3-g]chromene-6,11-dione
CID 10642118
2,4,8,10-tetrahydroxy-3-(3-oxobutyl)-2,3-dihydronaphtho[3,2-g][1]benzofuran-6,11-dione
CID 14077328
1,3,5-trihydroxyanthracene-9,10-dione
CID 11265324

Frequently Asked Questions

What is the IUPAC name of (1R)-2-ethyl-5,7,9-trihydroxy-4,6,11-trioxo-1H-tetracene-1-carboxylic acid?
The IUPAC name of (1R)-2-ethyl-5,7,9-trihydroxy-4,6,11-trioxo-1H-tetracene-1-carboxylic acid (CID 163024467) is (1R)-2-ethyl-5,7,9-trihydroxy-4,6,11-trioxo-1H-tetracene-1-carboxylic acid.
What is the SMILES notation for (1R)-2-ethyl-5,7,9-trihydroxy-4,6,11-trioxo-1H-tetracene-1-carboxylic acid?
The canonical SMILES for (1R)-2-ethyl-5,7,9-trihydroxy-4,6,11-trioxo-1H-tetracene-1-carboxylic acid is CCC1=CC(=O)c2c(cc3c(c2O)C(=O)c2c(O)cc(O)cc2C3=O)[C@@H]1C(=O)O.
What is the InChIKey of (1R)-2-ethyl-5,7,9-trihydroxy-4,6,11-trioxo-1H-tetracene-1-carboxylic acid?
The InChIKey is SGWZPKSIDOPHHL-CQSZACIVSA-N. The full InChI is InChI=1S/C21H14O8/c1-2-7-3-12(23)15-9(14(7)21(28)29)6-11-17(19(15)26)20(27)16-10(18(11)25)4-8(22)5-13(16)24/h3-6,14,22,24,26H,2H2,1H3,(H,28,29)/t14-/m1/s1.
What are the key properties of (1R)-2-ethyl-5,7,9-trihydroxy-4,6,11-trioxo-1H-tetracene-1-carboxylic acid?
(1R)-2-ethyl-5,7,9-trihydroxy-4,6,11-trioxo-1H-tetracene-1-carboxylic acid has a molecular weight of 394.34 g/mol, XLogP of 2.28, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2-ethyl-5,7,9-trihydroxy-4,6,11-trioxo-1H-tetracene-1-carboxylic acid is sourced from PubChem (CID 163024467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).