3-hydroxy-3-[(4-hydroxyphenyl)methyl]-4-oxo-4-[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]butanoic acid

C24H28O12 — CID 162863212

About 3-hydroxy-3-[(4-hydroxyphenyl)methyl]-4-oxo-4-[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]butanoic acid

3-hydroxy-3-[(4-hydroxyphenyl)methyl]-4-oxo-4-[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]butanoic acid (PubChem CID 162863212) has the molecular formula C24H28O12 and a molecular weight of 508.48 g/mol. Its IUPAC name is 3-hydroxy-3-[(4-hydroxyphenyl)methyl]-4-oxo-4-[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]butanoic acid.

Molecular Properties

• Compound Name: 3-hydroxy-3-[(4-hydroxyphenyl)methyl]-4-oxo-4-[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]butanoic acid
• PubChem CID: 162863212
• Molecular Formula: C24H28O12
• Molecular Weight: 508.48 g/mol
• Exact Mass: 508.16
• IUPAC Name: 3-hydroxy-3-[(4-hydroxyphenyl)methyl]-4-oxo-4-[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]butanoic acid
• SMILES: O=C(O)CC(O)(Cc1ccc(O)cc1)C(=O)OCc1ccc(OC2OC(CO)C(O)C(O)C2O)cc1
• InChI: InChI=1S/C24H28O12/c25-11-17-19(29)20(30)21(31)22(36-17)35-16-7-3-14(4-8-16)12-34-23(32)24(33,10-18(27)28)9-13-1-5-15(26)6-2-13/h1-8,17,19-22,25-26,29-31,33H,9-12H2,(H,27,28)
• InChIKey: QTNMCUCZDGSJRL-UHFFFAOYSA-N
• XLogP: -0.94
• TPSA: 203.44 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	508.48
LogP ≤ 5	-0.94
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-[(4-hydroxyphenyl)methyl]-4-oxo-4-[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]butanoic acid?

The IUPAC name of 3-hydroxy-3-[(4-hydroxyphenyl)methyl]-4-oxo-4-[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]butanoic acid (CID 162863212) is 3-hydroxy-3-[(4-hydroxyphenyl)methyl]-4-oxo-4-[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]butanoic acid.

What is the SMILES notation for 3-hydroxy-3-[(4-hydroxyphenyl)methyl]-4-oxo-4-[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]butanoic acid?

The canonical SMILES for 3-hydroxy-3-[(4-hydroxyphenyl)methyl]-4-oxo-4-[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]butanoic acid is O=C(O)CC(O)(Cc1ccc(O)cc1)C(=O)OCc1ccc(OC2OC(CO)C(O)C(O)C2O)cc1.

What is the InChIKey of 3-hydroxy-3-[(4-hydroxyphenyl)methyl]-4-oxo-4-[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]butanoic acid?

The InChIKey is QTNMCUCZDGSJRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28O12/c25-11-17-19(29)20(30)21(31)22(36-17)35-16-7-3-14(4-8-16)12-34-23(32)24(33,10-18(27)28)9-13-1-5-15(26)6-2-13/h1-8,17,19-22,25-26,29-31,33H,9-12H2,(H,27,28).

What are the key properties of 3-hydroxy-3-[(4-hydroxyphenyl)methyl]-4-oxo-4-[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]butanoic acid?

3-hydroxy-3-[(4-hydroxyphenyl)methyl]-4-oxo-4-[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]butanoic acid has a molecular weight of 508.48 g/mol, XLogP of -0.94, 10 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-hydroxy-3-[(4-hydroxyphenyl)methyl]-4-oxo-4-[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]butanoic acid is sourced from PubChem (CID 162863212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).