3-oxo-3-[[3,4,5-trihydroxy-6-[[7-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-3-yl]oxy]oxan-2-yl]methoxy]propanoic acid

C30H34O20 — CID 163172279

About 3-oxo-3-[[3,4,5-trihydroxy-6-[[7-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-3-yl]oxy]oxan-2-yl]methoxy]propanoic acid

3-oxo-3-[[3,4,5-trihydroxy-6-[[7-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-3-yl]oxy]oxan-2-yl]methoxy]propanoic acid (PubChem CID 163172279) has the molecular formula C30H34O20 and a molecular weight of 714.58 g/mol. Its IUPAC name is 3-oxo-3-[[3,4,5-trihydroxy-6-[[7-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-3-yl]oxy]oxan-2-yl]methoxy]propanoic acid.

Molecular Properties

• Compound Name: 3-oxo-3-[[3,4,5-trihydroxy-6-[[7-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-3-yl]oxy]oxan-2-yl]methoxy]propanoic acid
• PubChem CID: 163172279
• Molecular Formula: C30H34O20
• Molecular Weight: 714.58 g/mol
• Exact Mass: 714.16
• IUPAC Name: 3-oxo-3-[[3,4,5-trihydroxy-6-[[7-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-3-yl]oxy]oxan-2-yl]methoxy]propanoic acid
• SMILES: O=C(O)CC(=O)OCC1OC(OC2=Cc3c(cc(O)cc3OC3OC(CO)C(O)C(O)C3O)OC2c2cc(O)c(O)c(O)c2)C(O)C(O)C1O
• InChI: InChI=1S/C30H34O20/c31-7-17-22(39)24(41)26(43)29(49-17)47-15-4-10(32)3-14-11(15)5-16(28(46-14)9-1-12(33)21(38)13(34)2-9)48-30-27(44)25(42)23(40)18(50-30)8-45-20(37)6-19(35)36/h1-5,17-18,22-34,38-44H,6-8H2,(H,35,36)
• InChIKey: VVGJITUHBWFTAO-UHFFFAOYSA-N
• XLogP: -3.00
• TPSA: 332.28 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 19
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	714.58
LogP ≤ 5	-3.00
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-oxo-3-[[3,4,5-trihydroxy-6-[[7-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-3-yl]oxy]oxan-2-yl]methoxy]propanoic acid?

The IUPAC name of 3-oxo-3-[[3,4,5-trihydroxy-6-[[7-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-3-yl]oxy]oxan-2-yl]methoxy]propanoic acid (CID 163172279) is 3-oxo-3-[[3,4,5-trihydroxy-6-[[7-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-3-yl]oxy]oxan-2-yl]methoxy]propanoic acid.

What is the SMILES notation for 3-oxo-3-[[3,4,5-trihydroxy-6-[[7-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-3-yl]oxy]oxan-2-yl]methoxy]propanoic acid?

The canonical SMILES for 3-oxo-3-[[3,4,5-trihydroxy-6-[[7-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-3-yl]oxy]oxan-2-yl]methoxy]propanoic acid is O=C(O)CC(=O)OCC1OC(OC2=Cc3c(cc(O)cc3OC3OC(CO)C(O)C(O)C3O)OC2c2cc(O)c(O)c(O)c2)C(O)C(O)C1O.

What is the InChIKey of 3-oxo-3-[[3,4,5-trihydroxy-6-[[7-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-3-yl]oxy]oxan-2-yl]methoxy]propanoic acid?

The InChIKey is VVGJITUHBWFTAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34O20/c31-7-17-22(39)24(41)26(43)29(49-17)47-15-4-10(32)3-14-11(15)5-16(28(46-14)9-1-12(33)21(38)13(34)2-9)48-30-27(44)25(42)23(40)18(50-30)8-45-20(37)6-19(35)36/h1-5,17-18,22-34,38-44H,6-8H2,(H,35,36).

What are the key properties of 3-oxo-3-[[3,4,5-trihydroxy-6-[[7-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-3-yl]oxy]oxan-2-yl]methoxy]propanoic acid?

3-oxo-3-[[3,4,5-trihydroxy-6-[[7-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-3-yl]oxy]oxan-2-yl]methoxy]propanoic acid has a molecular weight of 714.58 g/mol, XLogP of -3.00, 10 rotatable bonds, 12 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 3-oxo-3-[[3,4,5-trihydroxy-6-[[7-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-3-yl]oxy]oxan-2-yl]methoxy]propanoic acid is sourced from PubChem (CID 163172279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).