2-[3-[5-butyl-2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]phenyl]acetic acid

C48H60O16 — CID 159715908

About 2-[3-[5-butyl-2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]phenyl]acetic acid

2-[3-[5-butyl-2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]phenyl]acetic acid (PubChem CID 159715908) has the molecular formula C48H60O16 and a molecular weight of 892.99 g/mol. Its IUPAC name is 2-[3-[5-butyl-2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[5-butyl-2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]phenyl]acetic acid
• PubChem CID: 159715908
• Molecular Formula: C48H60O16
• Molecular Weight: 892.99 g/mol
• Exact Mass: 892.39
• IUPAC Name: 2-[3-[5-butyl-2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]phenyl]acetic acid
• SMILES: CCCCc1ccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)c(-c2cccc(CC(=O)O)c2)c1.CCCCc1ccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)c(-c2cccc(CC(=O)O)c2)c1
• InChI: InChI=1S/2C24H30O8/c2*1-2-3-5-14-8-9-18(31-24-23(30)22(29)21(28)19(13-25)32-24)17(11-14)16-7-4-6-15(10-16)12-20(26)27/h2*4,6-11,19,21-25,28-30H,2-3,5,12-13H2,1H3,(H,26,27)/t2*19-,21-,22+,23+,24+/m11/s1
• InChIKey: MZKREMUHKVLHRJ-LGVVMQRESA-N
• XLogP: 3.00
• TPSA: 273.36 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	892.99
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-butyl-2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]phenyl]acetic acid?

The IUPAC name of 2-[3-[5-butyl-2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]phenyl]acetic acid (CID 159715908) is 2-[3-[5-butyl-2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]phenyl]acetic acid.

What is the SMILES notation for 2-[3-[5-butyl-2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]phenyl]acetic acid?

The canonical SMILES for 2-[3-[5-butyl-2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]phenyl]acetic acid is CCCCc1ccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)c(-c2cccc(CC(=O)O)c2)c1.CCCCc1ccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)c(-c2cccc(CC(=O)O)c2)c1.

What is the InChIKey of 2-[3-[5-butyl-2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]phenyl]acetic acid?

The InChIKey is MZKREMUHKVLHRJ-LGVVMQRESA-N. The full InChI is InChI=1S/2C24H30O8/c2*1-2-3-5-14-8-9-18(31-24-23(30)22(29)21(28)19(13-25)32-24)17(11-14)16-7-4-6-15(10-16)12-20(26)27/h2*4,6-11,19,21-25,28-30H,2-3,5,12-13H2,1H3,(H,26,27)/t2*19-,21-,22+,23+,24+/m11/s1.

What are the key properties of 2-[3-[5-butyl-2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]phenyl]acetic acid?

2-[3-[5-butyl-2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]phenyl]acetic acid has a molecular weight of 892.99 g/mol, XLogP of 3.00, 18 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[5-butyl-2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]phenyl]acetic acid is sourced from PubChem (CID 159715908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).