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

C27H50O12S — CID 168678248

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

[(2S,3S,4S,5R,6S)-6-[(2S)-2-acetyloxy-3-hexadecanoyloxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid (PubChem CID 168678248) has the molecular formula C27H50O12S and a molecular weight of 598.75 g/mol. Its IUPAC name is [(2S,3S,4S,5R,6S)-6-[(2S)-2-acetyloxy-3-hexadecanoyloxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid.

Molecular Properties

• Compound Name: [(2S,3S,4S,5R,6S)-6-[(2S)-2-acetyloxy-3-hexadecanoyloxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid
• PubChem CID: 168678248
• Molecular Formula: C27H50O12S
• Molecular Weight: 598.75 g/mol
• Exact Mass: 598.30
• IUPAC Name: [(2S,3S,4S,5R,6S)-6-[(2S)-2-acetyloxy-3-hexadecanoyloxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid
• SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@H]1O[C@H](CS(=O)(=O)O)[C@@H](O)[C@H](O)[C@H]1O)OC(C)=O
• InChI: InChI=1S/C27H50O12S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23(29)36-17-21(38-20(2)28)18-37-27-26(32)25(31)24(30)22(39-27)19-40(33,34)35/h21-22,24-27,30-32H,3-19H2,1-2H3,(H,33,34,35)/t21-,22-,24-,25+,26-,27+/m1/s1
• InChIKey: KXEVCGKLSIHARA-VZJUQIMDSA-N
• XLogP: 2.65
• TPSA: 186.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 22
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.75
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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-[(2S)-2-acetyloxy-3-hexadecanoyloxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid?

The IUPAC name of [(2S,3S,4S,5R,6S)-6-[(2S)-2-acetyloxy-3-hexadecanoyloxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid (CID 168678248) is [(2S,3S,4S,5R,6S)-6-[(2S)-2-acetyloxy-3-hexadecanoyloxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid.

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

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

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

The InChIKey is KXEVCGKLSIHARA-VZJUQIMDSA-N. The full InChI is InChI=1S/C27H50O12S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23(29)36-17-21(38-20(2)28)18-37-27-26(32)25(31)24(30)22(39-27)19-40(33,34)35/h21-22,24-27,30-32H,3-19H2,1-2H3,(H,33,34,35)/t21-,22-,24-,25+,26-,27+/m1/s1.

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

[(2S,3S,4S,5R,6S)-6-[(2S)-2-acetyloxy-3-hexadecanoyloxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid has a molecular weight of 598.75 g/mol, XLogP of 2.65, 22 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4S,5R,6S)-6-[(2S)-2-acetyloxy-3-hexadecanoyloxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid is sourced from PubChem (CID 168678248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).