(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-hydroxy-4-[4-(3-hydroxy-4-sulfooxyphenyl)-2,3-dimethylbutyl]phenoxy]oxane-2-carboxylic acid

C24H30O13S — CID 78318982

About (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-hydroxy-4-[4-(3-hydroxy-4-sulfooxyphenyl)-2,3-dimethylbutyl]phenoxy]oxane-2-carboxylic acid

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-hydroxy-4-[4-(3-hydroxy-4-sulfooxyphenyl)-2,3-dimethylbutyl]phenoxy]oxane-2-carboxylic acid (PubChem CID 78318982) has the molecular formula C24H30O13S and a molecular weight of 558.56 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-hydroxy-4-[4-(3-hydroxy-4-sulfooxyphenyl)-2,3-dimethylbutyl]phenoxy]oxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-hydroxy-4-[4-(3-hydroxy-4-sulfooxyphenyl)-2,3-dimethylbutyl]phenoxy]oxane-2-carboxylic acid
• PubChem CID: 78318982
• Molecular Formula: C24H30O13S
• Molecular Weight: 558.56 g/mol
• Exact Mass: 558.14
• IUPAC Name: (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-hydroxy-4-[4-(3-hydroxy-4-sulfooxyphenyl)-2,3-dimethylbutyl]phenoxy]oxane-2-carboxylic acid
• SMILES: CC(Cc1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c(O)c1)C(C)Cc1ccc(OS(=O)(=O)O)c(O)c1
• InChI: InChI=1S/C24H30O13S/c1-11(12(2)8-14-4-6-18(16(26)10-14)37-38(32,33)34)7-13-3-5-17(15(25)9-13)35-24-21(29)19(27)20(28)22(36-24)23(30)31/h3-6,9-12,19-22,24-29H,7-8H2,1-2H3,(H,30,31)(H,32,33,34)/t11?,12?,19-,20-,21+,22-,24+/m0/s1
• InChIKey: SETQYJJBJCOKOC-MEXHOLHVSA-N
• XLogP: 0.61
• TPSA: 220.51 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	558.56
LogP ≤ 5	0.61
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-hydroxy-4-[4-(3-hydroxy-4-sulfooxyphenyl)-2,3-dimethylbutyl]phenoxy]oxane-2-carboxylic acid?

The IUPAC name of (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-hydroxy-4-[4-(3-hydroxy-4-sulfooxyphenyl)-2,3-dimethylbutyl]phenoxy]oxane-2-carboxylic acid (CID 78318982) is (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-hydroxy-4-[4-(3-hydroxy-4-sulfooxyphenyl)-2,3-dimethylbutyl]phenoxy]oxane-2-carboxylic acid.

What is the SMILES notation for (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-hydroxy-4-[4-(3-hydroxy-4-sulfooxyphenyl)-2,3-dimethylbutyl]phenoxy]oxane-2-carboxylic acid?

The canonical SMILES for (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-hydroxy-4-[4-(3-hydroxy-4-sulfooxyphenyl)-2,3-dimethylbutyl]phenoxy]oxane-2-carboxylic acid is CC(Cc1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c(O)c1)C(C)Cc1ccc(OS(=O)(=O)O)c(O)c1.

What is the InChIKey of (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-hydroxy-4-[4-(3-hydroxy-4-sulfooxyphenyl)-2,3-dimethylbutyl]phenoxy]oxane-2-carboxylic acid?

The InChIKey is SETQYJJBJCOKOC-MEXHOLHVSA-N. The full InChI is InChI=1S/C24H30O13S/c1-11(12(2)8-14-4-6-18(16(26)10-14)37-38(32,33)34)7-13-3-5-17(15(25)9-13)35-24-21(29)19(27)20(28)22(36-24)23(30)31/h3-6,9-12,19-22,24-29H,7-8H2,1-2H3,(H,30,31)(H,32,33,34)/t11?,12?,19-,20-,21+,22-,24+/m0/s1.

What are the key properties of (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-hydroxy-4-[4-(3-hydroxy-4-sulfooxyphenyl)-2,3-dimethylbutyl]phenoxy]oxane-2-carboxylic acid?

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-hydroxy-4-[4-(3-hydroxy-4-sulfooxyphenyl)-2,3-dimethylbutyl]phenoxy]oxane-2-carboxylic acid has a molecular weight of 558.56 g/mol, XLogP of 0.61, 10 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-hydroxy-4-[4-(3-hydroxy-4-sulfooxyphenyl)-2,3-dimethylbutyl]phenoxy]oxane-2-carboxylic acid is sourced from PubChem (CID 78318982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).