[(2S,3S,4S,5R,6S)-6-[(2R)-3-hexadecanoyloxy-2-hydroxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid

C25H48O11S — CID 102201401

About [(2S,3S,4S,5R,6S)-6-[(2R)-3-hexadecanoyloxy-2-hydroxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid

[(2S,3S,4S,5R,6S)-6-[(2R)-3-hexadecanoyloxy-2-hydroxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid (PubChem CID 102201401) has the molecular formula C25H48O11S and a molecular weight of 556.72 g/mol. Its IUPAC name is [(2S,3S,4S,5R,6S)-6-[(2R)-3-hexadecanoyloxy-2-hydroxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid.

Molecular Properties

• Compound Name: [(2S,3S,4S,5R,6S)-6-[(2R)-3-hexadecanoyloxy-2-hydroxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid
• PubChem CID: 102201401
• Molecular Formula: C25H48O11S
• Molecular Weight: 556.72 g/mol
• Exact Mass: 556.29
• IUPAC Name: [(2S,3S,4S,5R,6S)-6-[(2R)-3-hexadecanoyloxy-2-hydroxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid
• SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](O)CO[C@H]1O[C@H](CS(=O)(=O)O)[C@@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C25H48O11S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(27)34-16-19(26)17-35-25-24(30)23(29)22(28)20(36-25)18-37(31,32)33/h19-20,22-26,28-30H,2-18H2,1H3,(H,31,32,33)/t19-,20+,22+,23-,24+,25-/m0/s1
• InChIKey: PVPLOFLVMFDWJG-RWVWRCSYSA-N
• XLogP: 2.08
• TPSA: 180.05 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.72
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,5R,6S)-6-[(2R)-3-hexadecanoyloxy-2-hydroxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid?

The IUPAC name of [(2S,3S,4S,5R,6S)-6-[(2R)-3-hexadecanoyloxy-2-hydroxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid (CID 102201401) is [(2S,3S,4S,5R,6S)-6-[(2R)-3-hexadecanoyloxy-2-hydroxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid.

What is the SMILES notation for [(2S,3S,4S,5R,6S)-6-[(2R)-3-hexadecanoyloxy-2-hydroxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid?

The canonical SMILES for [(2S,3S,4S,5R,6S)-6-[(2R)-3-hexadecanoyloxy-2-hydroxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid is CCCCCCCCCCCCCCCC(=O)OC[C@H](O)CO[C@H]1O[C@H](CS(=O)(=O)O)[C@@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of [(2S,3S,4S,5R,6S)-6-[(2R)-3-hexadecanoyloxy-2-hydroxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid?

The InChIKey is PVPLOFLVMFDWJG-RWVWRCSYSA-N. The full InChI is InChI=1S/C25H48O11S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(27)34-16-19(26)17-35-25-24(30)23(29)22(28)20(36-25)18-37(31,32)33/h19-20,22-26,28-30H,2-18H2,1H3,(H,31,32,33)/t19-,20+,22+,23-,24+,25-/m0/s1.

What are the key properties of [(2S,3S,4S,5R,6S)-6-[(2R)-3-hexadecanoyloxy-2-hydroxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid?

[(2S,3S,4S,5R,6S)-6-[(2R)-3-hexadecanoyloxy-2-hydroxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid has a molecular weight of 556.72 g/mol, XLogP of 2.08, 21 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4S,5R,6S)-6-[(2R)-3-hexadecanoyloxy-2-hydroxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid is sourced from PubChem (CID 102201401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).