3,5,6,8-tetrahydroxy-7-[(4R,6S)-6-(hydroxymethyl)-4-methoxyoxan-2-yl]-1-methyl-9,10-dioxoanthracene-2-carboxylic acid

C23H22O11 — CID 168916438

IUPAC3,5,6,8-tetrahydroxy-7-[(4R,6S)-6-(hydroxymethyl)-4-methoxyoxan-2-yl]-1-methyl-9,10-dioxoanthracene-2-carboxylic acid
SMILESCO[C@@H]1CC(c2c(O)c(O)c3c(c2O)C(=O)c2c(cc(O)c(C(=O)O)c2C)C3=O)O[C@H](CO)C1
InChIInChI=1S/C23H22O11/c1-7-13-10(5-11(25)14(7)23(31)32)18(26)16-17(19(13)27)20(28)15(21(29)22(16)30)12-4-8(33-2)3-9(6-24)34-12/h5,8-9,12,24-25,28-30H,3-4,6H2,1-2H3,(H,31,32)/t8-,9-,12?/m0/s1
InChIKeyFXKMINMMYATFQN-VTGJNACWSA-N
MW474.42 g/mol
LogP1.52
Rot. Bonds4

About 3,5,6,8-tetrahydroxy-7-[(4R,6S)-6-(hydroxymethyl)-4-methoxyoxan-2-yl]-1-methyl-9,10-dioxoanthracene-2-carboxylic acid

3,5,6,8-tetrahydroxy-7-[(4R,6S)-6-(hydroxymethyl)-4-methoxyoxan-2-yl]-1-methyl-9,10-dioxoanthracene-2-carboxylic acid (PubChem CID 168916438) has the molecular formula C23H22O11 and a molecular weight of 474.42 g/mol. Its IUPAC name is 3,5,6,8-tetrahydroxy-7-[(4R,6S)-6-(hydroxymethyl)-4-methoxyoxan-2-yl]-1-methyl-9,10-dioxoanthracene-2-carboxylic acid.

Molecular Properties

Compound Name3,5,6,8-tetrahydroxy-7-[(4R,6S)-6-(hydroxymethyl)-4-methoxyoxan-2-yl]-1-methyl-9,10-dioxoanthracene-2-carboxylic acid
PubChem CID168916438
Molecular FormulaC23H22O11
Molecular Weight474.42 g/mol
Exact Mass474.12
IUPAC Name3,5,6,8-tetrahydroxy-7-[(4R,6S)-6-(hydroxymethyl)-4-methoxyoxan-2-yl]-1-methyl-9,10-dioxoanthracene-2-carboxylic acid
SMILESCO[C@@H]1CC(c2c(O)c(O)c3c(c2O)C(=O)c2c(cc(O)c(C(=O)O)c2C)C3=O)O[C@H](CO)C1
InChIInChI=1S/C23H22O11/c1-7-13-10(5-11(25)14(7)23(31)32)18(26)16-17(19(13)27)20(28)15(21(29)22(16)30)12-4-8(33-2)3-9(6-24)34-12/h5,8-9,12,24-25,28-30H,3-4,6H2,1-2H3,(H,31,32)/t8-,9-,12?/m0/s1
InChIKeyFXKMINMMYATFQN-VTGJNACWSA-N
XLogP1.52
TPSA191.05 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.42
LogP ≤ 51.52
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

ethane;3,6,8-trihydroxy-7-[(4R,6S)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]-5-methoxy-1-methyl-9,10-dioxoanthracene-2-carboxylic acid
CID 168916483
ALUMINUM TRIS(3,5,6,8-TETRAHYDROXY-1-METHYL-9,10-DIOXO-7-((2R,3R,4R,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)TETRAHYDRO-2H-PYRAN-2-YL)-9,10-DIHYDROANTHRACENE-2-CARBOXYLATE)
CID 126957938
lithium 3-carboxy-5,7,8-trihydroxy-4-methyl-9,10-dioxo-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]anthracen-2-olate
CID 131674748
aluminum 6-carboxy-7-hydroxy-5-methyl-9,10-dioxo-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]anthracene-1,2,4-triolate
CID 91886390
3,5,6,8-tetrahydroxy-1-methyl-10-oxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-9H-anthracene-2-carboxylic acid
CID 87271257
3,8-dihydroxy-1-methyl-9,10-dioxo-6-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-2-carboxylic acid
CID 38357755
CID 20652665
CID 20652665
CID 54681737
CID 54681737
methyl 3,5,6,8-tetrahydroxy-1-methyl-9,10-dioxoanthracene-2-carboxylate
CID 11279370
3,5,6,8-tetrahydroxy-9,10-dioxoanthracene-1,2-dicarboxylic acid
CID 155094595
1,5,7,8-tetrahydroxy-3-methyl-9,10-dioxoanthracene-2-carboxylic acid
CID 163001708
1,5,8-trihydroxy-3-methyl-9,10-dioxoanthracene-2-carboxylic acid
CID 162872579

Frequently Asked Questions

What is the IUPAC name of 3,5,6,8-tetrahydroxy-7-[(4R,6S)-6-(hydroxymethyl)-4-methoxyoxan-2-yl]-1-methyl-9,10-dioxoanthracene-2-carboxylic acid?
The IUPAC name of 3,5,6,8-tetrahydroxy-7-[(4R,6S)-6-(hydroxymethyl)-4-methoxyoxan-2-yl]-1-methyl-9,10-dioxoanthracene-2-carboxylic acid (CID 168916438) is 3,5,6,8-tetrahydroxy-7-[(4R,6S)-6-(hydroxymethyl)-4-methoxyoxan-2-yl]-1-methyl-9,10-dioxoanthracene-2-carboxylic acid.
What is the SMILES notation for 3,5,6,8-tetrahydroxy-7-[(4R,6S)-6-(hydroxymethyl)-4-methoxyoxan-2-yl]-1-methyl-9,10-dioxoanthracene-2-carboxylic acid?
The canonical SMILES for 3,5,6,8-tetrahydroxy-7-[(4R,6S)-6-(hydroxymethyl)-4-methoxyoxan-2-yl]-1-methyl-9,10-dioxoanthracene-2-carboxylic acid is CO[C@@H]1CC(c2c(O)c(O)c3c(c2O)C(=O)c2c(cc(O)c(C(=O)O)c2C)C3=O)O[C@H](CO)C1.
What is the InChIKey of 3,5,6,8-tetrahydroxy-7-[(4R,6S)-6-(hydroxymethyl)-4-methoxyoxan-2-yl]-1-methyl-9,10-dioxoanthracene-2-carboxylic acid?
The InChIKey is FXKMINMMYATFQN-VTGJNACWSA-N. The full InChI is InChI=1S/C23H22O11/c1-7-13-10(5-11(25)14(7)23(31)32)18(26)16-17(19(13)27)20(28)15(21(29)22(16)30)12-4-8(33-2)3-9(6-24)34-12/h5,8-9,12,24-25,28-30H,3-4,6H2,1-2H3,(H,31,32)/t8-,9-,12?/m0/s1.
What are the key properties of 3,5,6,8-tetrahydroxy-7-[(4R,6S)-6-(hydroxymethyl)-4-methoxyoxan-2-yl]-1-methyl-9,10-dioxoanthracene-2-carboxylic acid?
3,5,6,8-tetrahydroxy-7-[(4R,6S)-6-(hydroxymethyl)-4-methoxyoxan-2-yl]-1-methyl-9,10-dioxoanthracene-2-carboxylic acid has a molecular weight of 474.42 g/mol, XLogP of 1.52, 4 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,6,8-tetrahydroxy-7-[(4R,6S)-6-(hydroxymethyl)-4-methoxyoxan-2-yl]-1-methyl-9,10-dioxoanthracene-2-carboxylic acid is sourced from PubChem (CID 168916438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).