7-hydroxy-3-[4-hydroxy-3-(morpholin-4-ylmethyl)phenyl]-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one

C26H29NO10 — CID 44603213

About 7-hydroxy-3-[4-hydroxy-3-(morpholin-4-ylmethyl)phenyl]-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one

7-hydroxy-3-[4-hydroxy-3-(morpholin-4-ylmethyl)phenyl]-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one (PubChem CID 44603213) has the molecular formula C26H29NO10 and a molecular weight of 515.52 g/mol. Its IUPAC name is 7-hydroxy-3-[4-hydroxy-3-(morpholin-4-ylmethyl)phenyl]-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one.

Molecular Properties

• Compound Name: 7-hydroxy-3-[4-hydroxy-3-(morpholin-4-ylmethyl)phenyl]-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
• PubChem CID: 44603213
• Molecular Formula: C26H29NO10
• Molecular Weight: 515.52 g/mol
• Exact Mass: 515.18
• IUPAC Name: 7-hydroxy-3-[4-hydroxy-3-(morpholin-4-ylmethyl)phenyl]-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
• SMILES: O=c1c(-c2ccc(O)c(CN3CCOCC3)c2)coc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)ccc12
• InChI: InChI=1S/C26H29NO10/c28-11-19-22(32)23(33)24(34)26(37-19)20-18(30)4-2-15-21(31)16(12-36-25(15)20)13-1-3-17(29)14(9-13)10-27-5-7-35-8-6-27/h1-4,9,12,19,22-24,26,28-30,32-34H,5-8,10-11H2/t19-,22-,23+,24-,26+/m1/s1
• InChIKey: PAUXZANZIYVNQL-MNDUUMEHSA-N
• XLogP: 0.22
• TPSA: 173.29 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	515.52
LogP ≤ 5	0.22
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-3-[4-hydroxy-3-(morpholin-4-ylmethyl)phenyl]-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one?

The IUPAC name of 7-hydroxy-3-[4-hydroxy-3-(morpholin-4-ylmethyl)phenyl]-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one (CID 44603213) is 7-hydroxy-3-[4-hydroxy-3-(morpholin-4-ylmethyl)phenyl]-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one.

What is the SMILES notation for 7-hydroxy-3-[4-hydroxy-3-(morpholin-4-ylmethyl)phenyl]-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one?

The canonical SMILES for 7-hydroxy-3-[4-hydroxy-3-(morpholin-4-ylmethyl)phenyl]-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one is O=c1c(-c2ccc(O)c(CN3CCOCC3)c2)coc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)ccc12.

What is the InChIKey of 7-hydroxy-3-[4-hydroxy-3-(morpholin-4-ylmethyl)phenyl]-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one?

The InChIKey is PAUXZANZIYVNQL-MNDUUMEHSA-N. The full InChI is InChI=1S/C26H29NO10/c28-11-19-22(32)23(33)24(34)26(37-19)20-18(30)4-2-15-21(31)16(12-36-25(15)20)13-1-3-17(29)14(9-13)10-27-5-7-35-8-6-27/h1-4,9,12,19,22-24,26,28-30,32-34H,5-8,10-11H2/t19-,22-,23+,24-,26+/m1/s1.

What are the key properties of 7-hydroxy-3-[4-hydroxy-3-(morpholin-4-ylmethyl)phenyl]-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one?

7-hydroxy-3-[4-hydroxy-3-(morpholin-4-ylmethyl)phenyl]-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one has a molecular weight of 515.52 g/mol, XLogP of 0.22, 5 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 7-hydroxy-3-[4-hydroxy-3-(morpholin-4-ylmethyl)phenyl]-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one is sourced from PubChem (CID 44603213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).