3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-(5-hydroxy-7-methoxy-4-oxochromen-3-yl)phenoxy]oxan-2-yl]methoxy]propanoic acid

C25H24O13 — CID 101010453

About 3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-(5-hydroxy-7-methoxy-4-oxochromen-3-yl)phenoxy]oxan-2-yl]methoxy]propanoic acid

3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-(5-hydroxy-7-methoxy-4-oxochromen-3-yl)phenoxy]oxan-2-yl]methoxy]propanoic acid (PubChem CID 101010453) has the molecular formula C25H24O13 and a molecular weight of 532.45 g/mol. Its IUPAC name is 3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-(5-hydroxy-7-methoxy-4-oxochromen-3-yl)phenoxy]oxan-2-yl]methoxy]propanoic acid.

Molecular Properties

• Compound Name: 3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-(5-hydroxy-7-methoxy-4-oxochromen-3-yl)phenoxy]oxan-2-yl]methoxy]propanoic acid
• PubChem CID: 101010453
• Molecular Formula: C25H24O13
• Molecular Weight: 532.45 g/mol
• Exact Mass: 532.12
• IUPAC Name: 3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-(5-hydroxy-7-methoxy-4-oxochromen-3-yl)phenoxy]oxan-2-yl]methoxy]propanoic acid
• SMILES: COc1cc(O)c2c(=O)c(-c3ccc(O[C@@H]4O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]4O)cc3)coc2c1
• InChI: InChI=1S/C25H24O13/c1-34-13-6-15(26)20-16(7-13)35-9-14(21(20)30)11-2-4-12(5-3-11)37-25-24(33)23(32)22(31)17(38-25)10-36-19(29)8-18(27)28/h2-7,9,17,22-26,31-33H,8,10H2,1H3,(H,27,28)/t17-,22-,23+,24-,25-/m1/s1
• InChIKey: RSPQQLVFSYOSOU-RBZNUJCTSA-N
• XLogP: 0.38
• TPSA: 202.42 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.45
LogP ≤ 5	0.38
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-(5-hydroxy-7-methoxy-4-oxochromen-3-yl)phenoxy]oxan-2-yl]methoxy]propanoic acid?

The IUPAC name of 3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-(5-hydroxy-7-methoxy-4-oxochromen-3-yl)phenoxy]oxan-2-yl]methoxy]propanoic acid (CID 101010453) is 3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-(5-hydroxy-7-methoxy-4-oxochromen-3-yl)phenoxy]oxan-2-yl]methoxy]propanoic acid.

What is the SMILES notation for 3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-(5-hydroxy-7-methoxy-4-oxochromen-3-yl)phenoxy]oxan-2-yl]methoxy]propanoic acid?

The canonical SMILES for 3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-(5-hydroxy-7-methoxy-4-oxochromen-3-yl)phenoxy]oxan-2-yl]methoxy]propanoic acid is COc1cc(O)c2c(=O)c(-c3ccc(O[C@@H]4O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]4O)cc3)coc2c1.

What is the InChIKey of 3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-(5-hydroxy-7-methoxy-4-oxochromen-3-yl)phenoxy]oxan-2-yl]methoxy]propanoic acid?

The InChIKey is RSPQQLVFSYOSOU-RBZNUJCTSA-N. The full InChI is InChI=1S/C25H24O13/c1-34-13-6-15(26)20-16(7-13)35-9-14(21(20)30)11-2-4-12(5-3-11)37-25-24(33)23(32)22(31)17(38-25)10-36-19(29)8-18(27)28/h2-7,9,17,22-26,31-33H,8,10H2,1H3,(H,27,28)/t17-,22-,23+,24-,25-/m1/s1.

What are the key properties of 3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-(5-hydroxy-7-methoxy-4-oxochromen-3-yl)phenoxy]oxan-2-yl]methoxy]propanoic acid?

3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-(5-hydroxy-7-methoxy-4-oxochromen-3-yl)phenoxy]oxan-2-yl]methoxy]propanoic acid has a molecular weight of 532.45 g/mol, XLogP of 0.38, 8 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-(5-hydroxy-7-methoxy-4-oxochromen-3-yl)phenoxy]oxan-2-yl]methoxy]propanoic acid is sourced from PubChem (CID 101010453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).