7-[(3R,4S,5S,6S)-6-acetyl-3,4,5-trihydroxyoxan-2-yl]oxy-3,5,6-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one

C22H20O12 — CID 24850405

About 7-[(3R,4S,5S,6S)-6-acetyl-3,4,5-trihydroxyoxan-2-yl]oxy-3,5,6-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one

7-[(3R,4S,5S,6S)-6-acetyl-3,4,5-trihydroxyoxan-2-yl]oxy-3,5,6-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one (PubChem CID 24850405) has the molecular formula C22H20O12 and a molecular weight of 476.39 g/mol. Its IUPAC name is 7-[(3R,4S,5S,6S)-6-acetyl-3,4,5-trihydroxyoxan-2-yl]oxy-3,5,6-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one.

Molecular Properties

• Compound Name: 7-[(3R,4S,5S,6S)-6-acetyl-3,4,5-trihydroxyoxan-2-yl]oxy-3,5,6-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one
• PubChem CID: 24850405
• Molecular Formula: C22H20O12
• Molecular Weight: 476.39 g/mol
• Exact Mass: 476.10
• IUPAC Name: 7-[(3R,4S,5S,6S)-6-acetyl-3,4,5-trihydroxyoxan-2-yl]oxy-3,5,6-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one
• SMILES: CC(=O)[C@H]1OC(Oc2cc3oc(-c4ccc(O)cc4)c(O)c(=O)c3c(O)c2O)[C@H](O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C22H20O12/c1-7(23)20-18(30)16(28)19(31)22(34-20)33-11-6-10-12(14(26)13(11)25)15(27)17(29)21(32-10)8-2-4-9(24)5-3-8/h2-6,16,18-20,22,24-26,28-31H,1H3/t16-,18-,19+,20+,22?/m0/s1
• InChIKey: OWBWJSWATJBVFE-YCUJNSNJSA-N
• XLogP: 0.06
• TPSA: 207.35 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	476.39
LogP ≤ 5	0.06
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[(3R,4S,5S,6S)-6-acetyl-3,4,5-trihydroxyoxan-2-yl]oxy-3,5,6-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one?

The IUPAC name of 7-[(3R,4S,5S,6S)-6-acetyl-3,4,5-trihydroxyoxan-2-yl]oxy-3,5,6-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one (CID 24850405) is 7-[(3R,4S,5S,6S)-6-acetyl-3,4,5-trihydroxyoxan-2-yl]oxy-3,5,6-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one.

What is the SMILES notation for 7-[(3R,4S,5S,6S)-6-acetyl-3,4,5-trihydroxyoxan-2-yl]oxy-3,5,6-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one?

The canonical SMILES for 7-[(3R,4S,5S,6S)-6-acetyl-3,4,5-trihydroxyoxan-2-yl]oxy-3,5,6-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one is CC(=O)[C@H]1OC(Oc2cc3oc(-c4ccc(O)cc4)c(O)c(=O)c3c(O)c2O)[C@H](O)[C@@H](O)[C@@H]1O.

What is the InChIKey of 7-[(3R,4S,5S,6S)-6-acetyl-3,4,5-trihydroxyoxan-2-yl]oxy-3,5,6-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one?

The InChIKey is OWBWJSWATJBVFE-YCUJNSNJSA-N. The full InChI is InChI=1S/C22H20O12/c1-7(23)20-18(30)16(28)19(31)22(34-20)33-11-6-10-12(14(26)13(11)25)15(27)17(29)21(32-10)8-2-4-9(24)5-3-8/h2-6,16,18-20,22,24-26,28-31H,1H3/t16-,18-,19+,20+,22?/m0/s1.

What are the key properties of 7-[(3R,4S,5S,6S)-6-acetyl-3,4,5-trihydroxyoxan-2-yl]oxy-3,5,6-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one?

7-[(3R,4S,5S,6S)-6-acetyl-3,4,5-trihydroxyoxan-2-yl]oxy-3,5,6-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one has a molecular weight of 476.39 g/mol, XLogP of 0.06, 4 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(3R,4S,5S,6S)-6-acetyl-3,4,5-trihydroxyoxan-2-yl]oxy-3,5,6-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one is sourced from PubChem (CID 24850405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).