(3S,4S,5S,6S)-6-(6-carboxy-8-hydroxy-9,10-dioxoanthracen-1-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

C21H16O12 — CID 46782877

IUPAC(3S,4S,5S,6S)-6-(6-carboxy-8-hydroxy-9,10-dioxoanthracen-1-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESO=C(O)c1cc(O)c2c(c1)C(=O)c1cccc(O[C@@H]3OC(C(=O)O)[C@@H](O)[C@H](O)[C@@H]3O)c1C2=O
InChIInChI=1S/C21H16O12/c22-9-5-6(19(28)29)4-8-11(9)14(24)12-7(13(8)23)2-1-3-10(12)32-21-17(27)15(25)16(26)18(33-21)20(30)31/h1-5,15-18,21-22,25-27H,(H,28,29)(H,30,31)/t15-,16-,17-,18?,21+/m0/s1
InChIKeyPCIJYIRYSXMDQB-LHLDTALPSA-N
MW460.35 g/mol
LogP-0.86
Rot. Bonds4

About (3S,4S,5S,6S)-6-(6-carboxy-8-hydroxy-9,10-dioxoanthracen-1-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

(3S,4S,5S,6S)-6-(6-carboxy-8-hydroxy-9,10-dioxoanthracen-1-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 46782877) has the molecular formula C21H16O12 and a molecular weight of 460.35 g/mol. Its IUPAC name is (3S,4S,5S,6S)-6-(6-carboxy-8-hydroxy-9,10-dioxoanthracen-1-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(3S,4S,5S,6S)-6-(6-carboxy-8-hydroxy-9,10-dioxoanthracen-1-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID46782877
Molecular FormulaC21H16O12
Molecular Weight460.35 g/mol
Exact Mass460.06
IUPAC Name(3S,4S,5S,6S)-6-(6-carboxy-8-hydroxy-9,10-dioxoanthracen-1-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESO=C(O)c1cc(O)c2c(c1)C(=O)c1cccc(O[C@@H]3OC(C(=O)O)[C@@H](O)[C@H](O)[C@@H]3O)c1C2=O
InChIInChI=1S/C21H16O12/c22-9-5-6(19(28)29)4-8-11(9)14(24)12-7(13(8)23)2-1-3-10(12)32-21-17(27)15(25)16(26)18(33-21)20(30)31/h1-5,15-18,21-22,25-27H,(H,28,29)(H,30,31)/t15-,16-,17-,18?,21+/m0/s1
InChIKeyPCIJYIRYSXMDQB-LHLDTALPSA-N
XLogP-0.86
TPSA208.12 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.35
LogP ≤ 5-0.86
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxy-9,10-dioxo-5-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(oxalooxymethyl)oxan-2-yl]oxyanthracene-2-carboxylic acid
CID 162981115
calcium bis(4-hydroxy-9,10-dioxo-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-2-carboxylate)
CID 146156489
4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylic acid
CID 159899695
1-hydroxy-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione
CID 6713893
1-hydroxy-3-methyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione
CID 162983361
magnesium 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylic acid
CID 42646237
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylate
CID 101041528
potassium 1-hydroxy-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione
CID 54600548
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(2-phenylphenoxy)oxane-2-carboxylic acid
CID 121230888
(9S)-9-[(9S)-2-carboxy-4-hydroxy-10-oxo-5-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracen-9-yl]-4-hydroxy-10-oxo-5-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracene-2-carboxylic acid
CID 162963310
(9R)-9-[(9S)-2-carboxy-4-hydroxy-10-oxo-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracen-9-yl]-4,5-dihydroxy-10-oxo-9H-anthracene-2-carboxylic acid
CID 162818069
(9S)-9-[(9R)-2-carboxy-4-hydroxy-10-oxo-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracen-9-yl]-4,5-dihydroxy-10-oxo-9H-anthracene-2-carboxylic acid
CID 162818068

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5S,6S)-6-(6-carboxy-8-hydroxy-9,10-dioxoanthracen-1-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of (3S,4S,5S,6S)-6-(6-carboxy-8-hydroxy-9,10-dioxoanthracen-1-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 46782877) is (3S,4S,5S,6S)-6-(6-carboxy-8-hydroxy-9,10-dioxoanthracen-1-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (3S,4S,5S,6S)-6-(6-carboxy-8-hydroxy-9,10-dioxoanthracen-1-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (3S,4S,5S,6S)-6-(6-carboxy-8-hydroxy-9,10-dioxoanthracen-1-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is O=C(O)c1cc(O)c2c(c1)C(=O)c1cccc(O[C@@H]3OC(C(=O)O)[C@@H](O)[C@H](O)[C@@H]3O)c1C2=O.
What is the InChIKey of (3S,4S,5S,6S)-6-(6-carboxy-8-hydroxy-9,10-dioxoanthracen-1-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is PCIJYIRYSXMDQB-LHLDTALPSA-N. The full InChI is InChI=1S/C21H16O12/c22-9-5-6(19(28)29)4-8-11(9)14(24)12-7(13(8)23)2-1-3-10(12)32-21-17(27)15(25)16(26)18(33-21)20(30)31/h1-5,15-18,21-22,25-27H,(H,28,29)(H,30,31)/t15-,16-,17-,18?,21+/m0/s1.
What are the key properties of (3S,4S,5S,6S)-6-(6-carboxy-8-hydroxy-9,10-dioxoanthracen-1-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
(3S,4S,5S,6S)-6-(6-carboxy-8-hydroxy-9,10-dioxoanthracen-1-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 460.35 g/mol, XLogP of -0.86, 4 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5S,6S)-6-(6-carboxy-8-hydroxy-9,10-dioxoanthracen-1-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 46782877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).