[2-[(2R,3R,4S,5S,6S)-6-(acetylsulfanylmethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxypropyl] hexadecanoate

C27H50O9S — CID 102300641

About [2-[(2R,3R,4S,5S,6S)-6-(acetylsulfanylmethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxypropyl] hexadecanoate

[2-[(2R,3R,4S,5S,6S)-6-(acetylsulfanylmethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxypropyl] hexadecanoate (PubChem CID 102300641) has the molecular formula C27H50O9S and a molecular weight of 550.76 g/mol. Its IUPAC name is [2-[(2R,3R,4S,5S,6S)-6-(acetylsulfanylmethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxypropyl] hexadecanoate.

Molecular Properties

• Compound Name: [2-[(2R,3R,4S,5S,6S)-6-(acetylsulfanylmethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxypropyl] hexadecanoate
• PubChem CID: 102300641
• Molecular Formula: C27H50O9S
• Molecular Weight: 550.76 g/mol
• Exact Mass: 550.32
• IUPAC Name: [2-[(2R,3R,4S,5S,6S)-6-(acetylsulfanylmethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxypropyl] hexadecanoate
• SMILES: CCCCCCCCCCCCCCCC(=O)OCC(CO)O[C@@H]1O[C@H](CSC(C)=O)[C@@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C27H50O9S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23(30)34-18-21(17-28)35-27-26(33)25(32)24(31)22(36-27)19-37-20(2)29/h21-22,24-28,31-33H,3-19H2,1-2H3/t21?,22-,24-,25+,26-,27-/m1/s1
• InChIKey: ZGKSTYZAZQKAHI-RLUZFGJUSA-N
• XLogP: 3.48
• TPSA: 142.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.76
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[(2R,3R,4S,5S,6S)-6-(acetylsulfanylmethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxypropyl] hexadecanoate?

The IUPAC name of [2-[(2R,3R,4S,5S,6S)-6-(acetylsulfanylmethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxypropyl] hexadecanoate (CID 102300641) is [2-[(2R,3R,4S,5S,6S)-6-(acetylsulfanylmethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxypropyl] hexadecanoate.

What is the SMILES notation for [2-[(2R,3R,4S,5S,6S)-6-(acetylsulfanylmethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxypropyl] hexadecanoate?

The canonical SMILES for [2-[(2R,3R,4S,5S,6S)-6-(acetylsulfanylmethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxypropyl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)OCC(CO)O[C@@H]1O[C@H](CSC(C)=O)[C@@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of [2-[(2R,3R,4S,5S,6S)-6-(acetylsulfanylmethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxypropyl] hexadecanoate?

The InChIKey is ZGKSTYZAZQKAHI-RLUZFGJUSA-N. The full InChI is InChI=1S/C27H50O9S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23(30)34-18-21(17-28)35-27-26(33)25(32)24(31)22(36-27)19-37-20(2)29/h21-22,24-28,31-33H,3-19H2,1-2H3/t21?,22-,24-,25+,26-,27-/m1/s1.

What are the key properties of [2-[(2R,3R,4S,5S,6S)-6-(acetylsulfanylmethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxypropyl] hexadecanoate?

[2-[(2R,3R,4S,5S,6S)-6-(acetylsulfanylmethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxypropyl] hexadecanoate has a molecular weight of 550.76 g/mol, XLogP of 3.48, 21 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(2R,3R,4S,5S,6S)-6-(acetylsulfanylmethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxypropyl] hexadecanoate is sourced from PubChem (CID 102300641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).