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

C29H54O9S — CID 102300638

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

[2-[(2R,3R,4S,5S,6S)-6-(acetylsulfanylmethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxypropyl] octadecanoate (PubChem CID 102300638) has the molecular formula C29H54O9S and a molecular weight of 578.81 g/mol. Its IUPAC name is [2-[(2R,3R,4S,5S,6S)-6-(acetylsulfanylmethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxypropyl] octadecanoate.

Molecular Properties

• Compound Name: [2-[(2R,3R,4S,5S,6S)-6-(acetylsulfanylmethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxypropyl] octadecanoate
• PubChem CID: 102300638
• Molecular Formula: C29H54O9S
• Molecular Weight: 578.81 g/mol
• Exact Mass: 578.35
• IUPAC Name: [2-[(2R,3R,4S,5S,6S)-6-(acetylsulfanylmethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxypropyl] octadecanoate
• SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(CO)O[C@@H]1O[C@H](CSC(C)=O)[C@@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C29H54O9S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25(32)36-20-23(19-30)37-29-28(35)27(34)26(33)24(38-29)21-39-22(2)31/h23-24,26-30,33-35H,3-21H2,1-2H3/t23?,24-,26-,27+,28-,29-/m1/s1
• InChIKey: WIKLNHPYMUPZHG-IZXMXFNISA-N
• XLogP: 4.26
• TPSA: 142.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 23
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.81
LogP ≤ 5	4.26
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] octadecanoate?

The IUPAC name of [2-[(2R,3R,4S,5S,6S)-6-(acetylsulfanylmethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxypropyl] octadecanoate (CID 102300638) is [2-[(2R,3R,4S,5S,6S)-6-(acetylsulfanylmethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxypropyl] octadecanoate.

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

The canonical SMILES for [2-[(2R,3R,4S,5S,6S)-6-(acetylsulfanylmethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxypropyl] octadecanoate is CCCCCCCCCCCCCCCCCC(=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] octadecanoate?

The InChIKey is WIKLNHPYMUPZHG-IZXMXFNISA-N. The full InChI is InChI=1S/C29H54O9S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25(32)36-20-23(19-30)37-29-28(35)27(34)26(33)24(38-29)21-39-22(2)31/h23-24,26-30,33-35H,3-21H2,1-2H3/t23?,24-,26-,27+,28-,29-/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] octadecanoate?

[2-[(2R,3R,4S,5S,6S)-6-(acetylsulfanylmethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxypropyl] octadecanoate has a molecular weight of 578.81 g/mol, XLogP of 4.26, 23 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] octadecanoate is sourced from PubChem (CID 102300638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).