3-oxo-3-[[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(8-hydroxy-6-methyl-9,10-dioxoanthracen-1-yl)oxyoxan-2-yl]methoxy]propanoic acid

C24H22O12 — CID 26391853

About 3-oxo-3-[[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(8-hydroxy-6-methyl-9,10-dioxoanthracen-1-yl)oxyoxan-2-yl]methoxy]propanoic acid

3-oxo-3-[[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(8-hydroxy-6-methyl-9,10-dioxoanthracen-1-yl)oxyoxan-2-yl]methoxy]propanoic acid (PubChem CID 26391853) has the molecular formula C24H22O12 and a molecular weight of 502.43 g/mol. Its IUPAC name is 3-oxo-3-[[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(8-hydroxy-6-methyl-9,10-dioxoanthracen-1-yl)oxyoxan-2-yl]methoxy]propanoic acid.

Molecular Properties

• Compound Name: 3-oxo-3-[[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(8-hydroxy-6-methyl-9,10-dioxoanthracen-1-yl)oxyoxan-2-yl]methoxy]propanoic acid
• PubChem CID: 26391853
• Molecular Formula: C24H22O12
• Molecular Weight: 502.43 g/mol
• Exact Mass: 502.11
• IUPAC Name: 3-oxo-3-[[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(8-hydroxy-6-methyl-9,10-dioxoanthracen-1-yl)oxyoxan-2-yl]methoxy]propanoic acid
• SMILES: Cc1cc(O)c2c(c1)C(=O)c1cccc(O[C@@H]3O[C@@H](COC(=O)CC(=O)O)[C@@H](O)[C@@H](O)[C@@H]3O)c1C2=O
• InChI: InChI=1S/C24H22O12/c1-9-5-11-17(12(25)6-9)21(31)18-10(19(11)29)3-2-4-13(18)35-24-23(33)22(32)20(30)14(36-24)8-34-16(28)7-15(26)27/h2-6,14,20,22-25,30,32-33H,7-8H2,1H3,(H,26,27)/t14-,20+,22+,23-,24+/m0/s1
• InChIKey: JTBHLAGLMHJJIX-JDYMSZNYSA-N
• XLogP: -0.32
• TPSA: 197.12 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.43
LogP ≤ 5	-0.32
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-oxo-3-[[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(8-hydroxy-6-methyl-9,10-dioxoanthracen-1-yl)oxyoxan-2-yl]methoxy]propanoic acid?

The IUPAC name of 3-oxo-3-[[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(8-hydroxy-6-methyl-9,10-dioxoanthracen-1-yl)oxyoxan-2-yl]methoxy]propanoic acid (CID 26391853) is 3-oxo-3-[[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(8-hydroxy-6-methyl-9,10-dioxoanthracen-1-yl)oxyoxan-2-yl]methoxy]propanoic acid.

What is the SMILES notation for 3-oxo-3-[[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(8-hydroxy-6-methyl-9,10-dioxoanthracen-1-yl)oxyoxan-2-yl]methoxy]propanoic acid?

The canonical SMILES for 3-oxo-3-[[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(8-hydroxy-6-methyl-9,10-dioxoanthracen-1-yl)oxyoxan-2-yl]methoxy]propanoic acid is Cc1cc(O)c2c(c1)C(=O)c1cccc(O[C@@H]3O[C@@H](COC(=O)CC(=O)O)[C@@H](O)[C@@H](O)[C@@H]3O)c1C2=O.

What is the InChIKey of 3-oxo-3-[[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(8-hydroxy-6-methyl-9,10-dioxoanthracen-1-yl)oxyoxan-2-yl]methoxy]propanoic acid?

The InChIKey is JTBHLAGLMHJJIX-JDYMSZNYSA-N. The full InChI is InChI=1S/C24H22O12/c1-9-5-11-17(12(25)6-9)21(31)18-10(19(11)29)3-2-4-13(18)35-24-23(33)22(32)20(30)14(36-24)8-34-16(28)7-15(26)27/h2-6,14,20,22-25,30,32-33H,7-8H2,1H3,(H,26,27)/t14-,20+,22+,23-,24+/m0/s1.

What are the key properties of 3-oxo-3-[[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(8-hydroxy-6-methyl-9,10-dioxoanthracen-1-yl)oxyoxan-2-yl]methoxy]propanoic acid?

3-oxo-3-[[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(8-hydroxy-6-methyl-9,10-dioxoanthracen-1-yl)oxyoxan-2-yl]methoxy]propanoic acid has a molecular weight of 502.43 g/mol, XLogP of -0.32, 6 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-oxo-3-[[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(8-hydroxy-6-methyl-9,10-dioxoanthracen-1-yl)oxyoxan-2-yl]methoxy]propanoic acid is sourced from PubChem (CID 26391853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).