5,7-dihydroxy-3-[[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]methyl]-2-(3,4,5-trihydroxyphenyl)chromen-4-one

C22H22O11 — CID 162803948

About 5,7-dihydroxy-3-[[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]methyl]-2-(3,4,5-trihydroxyphenyl)chromen-4-one

5,7-dihydroxy-3-[[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]methyl]-2-(3,4,5-trihydroxyphenyl)chromen-4-one (PubChem CID 162803948) has the molecular formula C22H22O11 and a molecular weight of 462.41 g/mol. Its IUPAC name is 5,7-dihydroxy-3-[[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]methyl]-2-(3,4,5-trihydroxyphenyl)chromen-4-one.

Molecular Properties

• Compound Name: 5,7-dihydroxy-3-[[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]methyl]-2-(3,4,5-trihydroxyphenyl)chromen-4-one
• PubChem CID: 162803948
• Molecular Formula: C22H22O11
• Molecular Weight: 462.41 g/mol
• Exact Mass: 462.12
• IUPAC Name: 5,7-dihydroxy-3-[[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]methyl]-2-(3,4,5-trihydroxyphenyl)chromen-4-one
• SMILES: C[C@@H]1O[C@@H](Cc2c(-c3cc(O)c(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@@H](O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C22H22O11/c1-7-17(27)21(31)20(30)15(32-7)6-10-18(28)16-11(24)4-9(23)5-14(16)33-22(10)8-2-12(25)19(29)13(26)3-8/h2-5,7,15,17,20-21,23-27,29-31H,6H2,1H3/t7-,15-,17+,20+,21-/m0/s1
• InChIKey: IATNLGKARRDNNV-FTDAUUQWSA-N
• XLogP: 0.40
• TPSA: 201.28 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	462.41
LogP ≤ 5	0.40
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

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 5,7-dihydroxy-3-[[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]methyl]-2-(3,4,5-trihydroxyphenyl)chromen-4-one?

The IUPAC name of 5,7-dihydroxy-3-[[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]methyl]-2-(3,4,5-trihydroxyphenyl)chromen-4-one (CID 162803948) is 5,7-dihydroxy-3-[[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]methyl]-2-(3,4,5-trihydroxyphenyl)chromen-4-one.

What is the SMILES notation for 5,7-dihydroxy-3-[[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]methyl]-2-(3,4,5-trihydroxyphenyl)chromen-4-one?

The canonical SMILES for 5,7-dihydroxy-3-[[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]methyl]-2-(3,4,5-trihydroxyphenyl)chromen-4-one is C[C@@H]1O[C@@H](Cc2c(-c3cc(O)c(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@@H](O)[C@@H](O)[C@@H]1O.

What is the InChIKey of 5,7-dihydroxy-3-[[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]methyl]-2-(3,4,5-trihydroxyphenyl)chromen-4-one?

The InChIKey is IATNLGKARRDNNV-FTDAUUQWSA-N. The full InChI is InChI=1S/C22H22O11/c1-7-17(27)21(31)20(30)15(32-7)6-10-18(28)16-11(24)4-9(23)5-14(16)33-22(10)8-2-12(25)19(29)13(26)3-8/h2-5,7,15,17,20-21,23-27,29-31H,6H2,1H3/t7-,15-,17+,20+,21-/m0/s1.

What are the key properties of 5,7-dihydroxy-3-[[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]methyl]-2-(3,4,5-trihydroxyphenyl)chromen-4-one?

5,7-dihydroxy-3-[[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]methyl]-2-(3,4,5-trihydroxyphenyl)chromen-4-one has a molecular weight of 462.41 g/mol, XLogP of 0.40, 3 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5,7-dihydroxy-3-[[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]methyl]-2-(3,4,5-trihydroxyphenyl)chromen-4-one is sourced from PubChem (CID 162803948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).