4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-[1,3]benzodioxolo[7,6-c]chromene-6-carboxylic acid

C21H18O12 — CID 171936191

About 4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-[1,3]benzodioxolo[7,6-c]chromene-6-carboxylic acid

4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-[1,3]benzodioxolo[7,6-c]chromene-6-carboxylic acid (PubChem CID 171936191) has the molecular formula C21H18O12 and a molecular weight of 462.36 g/mol. Its IUPAC name is 4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-[1,3]benzodioxolo[7,6-c]chromene-6-carboxylic acid.

Molecular Properties

• Compound Name: 4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-[1,3]benzodioxolo[7,6-c]chromene-6-carboxylic acid
• PubChem CID: 171936191
• Molecular Formula: C21H18O12
• Molecular Weight: 462.36 g/mol
• Exact Mass: 462.08
• IUPAC Name: 4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-[1,3]benzodioxolo[7,6-c]chromene-6-carboxylic acid
• SMILES: O=C(O)c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc2c1oc(=O)c1c3c(ccc12)OCO3
• InChI: InChI=1S/C21H18O12/c22-5-11-14(23)15(24)16(25)21(32-11)31-9-3-2-8-7-1-4-10-18(30-6-29-10)12(7)20(28)33-17(8)13(9)19(26)27/h1-4,11,14-16,21-25H,5-6H2,(H,26,27)/t11-,14-,15+,16-,21-/m1/s1
• InChIKey: WKZDQOUCYZEQMQ-AEOSLQDKSA-N
• XLogP: -0.45
• TPSA: 185.35 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.36
LogP ≤ 5	-0.45
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-[1,3]benzodioxolo[7,6-c]chromene-6-carboxylic acid?

The IUPAC name of 4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-[1,3]benzodioxolo[7,6-c]chromene-6-carboxylic acid (CID 171936191) is 4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-[1,3]benzodioxolo[7,6-c]chromene-6-carboxylic acid.

What is the SMILES notation for 4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-[1,3]benzodioxolo[7,6-c]chromene-6-carboxylic acid?

The canonical SMILES for 4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-[1,3]benzodioxolo[7,6-c]chromene-6-carboxylic acid is O=C(O)c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc2c1oc(=O)c1c3c(ccc12)OCO3.

What is the InChIKey of 4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-[1,3]benzodioxolo[7,6-c]chromene-6-carboxylic acid?

The InChIKey is WKZDQOUCYZEQMQ-AEOSLQDKSA-N. The full InChI is InChI=1S/C21H18O12/c22-5-11-14(23)15(24)16(25)21(32-11)31-9-3-2-8-7-1-4-10-18(30-6-29-10)12(7)20(28)33-17(8)13(9)19(26)27/h1-4,11,14-16,21-25H,5-6H2,(H,26,27)/t11-,14-,15+,16-,21-/m1/s1.

What are the key properties of 4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-[1,3]benzodioxolo[7,6-c]chromene-6-carboxylic acid?

4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-[1,3]benzodioxolo[7,6-c]chromene-6-carboxylic acid has a molecular weight of 462.36 g/mol, XLogP of -0.45, 4 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-[1,3]benzodioxolo[7,6-c]chromene-6-carboxylic acid is sourced from PubChem (CID 171936191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).