[(2R,3R,4S,5R,6R)-6-[(2S,3S,4R,5R)-3,4-di(hexadecanoyloxy)-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4,5-di(hexadecanoyloxy)-2-(hydroxymethyl)oxan-3-yl] hexadecanoate

C92H172O16 — CID 139596709

About [(2R,3R,4S,5R,6R)-6-[(2S,3S,4R,5R)-3,4-di(hexadecanoyloxy)-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4,5-di(hexadecanoyloxy)-2-(hydroxymethyl)oxan-3-yl] hexadecanoate

[(2R,3R,4S,5R,6R)-6-[(2S,3S,4R,5R)-3,4-di(hexadecanoyloxy)-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4,5-di(hexadecanoyloxy)-2-(hydroxymethyl)oxan-3-yl] hexadecanoate (PubChem CID 139596709) has the molecular formula C92H172O16 and a molecular weight of 1534.37 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-6-[(2S,3S,4R,5R)-3,4-di(hexadecanoyloxy)-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4,5-di(hexadecanoyloxy)-2-(hydroxymethyl)oxan-3-yl] hexadecanoate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6R)-6-[(2S,3S,4R,5R)-3,4-di(hexadecanoyloxy)-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4,5-di(hexadecanoyloxy)-2-(hydroxymethyl)oxan-3-yl] hexadecanoate
• PubChem CID: 139596709
• Molecular Formula: C92H172O16
• Molecular Weight: 1534.37 g/mol
• Exact Mass: 1533.26
• IUPAC Name: [(2R,3R,4S,5R,6R)-6-[(2S,3S,4R,5R)-3,4-di(hexadecanoyloxy)-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4,5-di(hexadecanoyloxy)-2-(hydroxymethyl)oxan-3-yl] hexadecanoate
• SMILES: CCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](OC(=O)CCCCCCCCCCCCCCC)[C@@H](O[C@]2(CO)O[C@H](CO)[C@@H](OC(=O)CCCCCCCCCCCCCCC)[C@@H]2OC(=O)CCCCCCCCCCCCCCC)O[C@H](CO)[C@H]1OC(=O)CCCCCCCCCCCCCCC
• InChI: InChI=1S/C92H172O16/c1-6-11-16-21-26-31-36-41-46-51-56-61-66-71-81(96)102-86-79(76-93)101-91(89(105-84(99)74-69-64-59-54-49-44-39-34-29-24-19-14-9-4)88(86)104-83(98)73-68-63-58-53-48-43-38-33-28-23-18-13-8-3)108-92(78-95)90(106-85(100)75-70-65-60-55-50-45-40-35-30-25-20-15-10-5)87(80(77-94)107-92)103-82(97)72-67-62-57-52-47-42-37-32-27-22-17-12-7-2/h79-80,86-91,93-95H,6-78H2,1-5H3/t79-,80-,86-,87-,88+,89-,90+,91-,92+/m1/s1
• InChIKey: PYHKLWBGVNGBLC-WXKSACGSSA-N
• XLogP: 24.77
• TPSA: 219.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 80
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1534.37
LogP ≤ 5	24.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-6-[(2S,3S,4R,5R)-3,4-di(hexadecanoyloxy)-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4,5-di(hexadecanoyloxy)-2-(hydroxymethyl)oxan-3-yl] hexadecanoate?

The IUPAC name of [(2R,3R,4S,5R,6R)-6-[(2S,3S,4R,5R)-3,4-di(hexadecanoyloxy)-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4,5-di(hexadecanoyloxy)-2-(hydroxymethyl)oxan-3-yl] hexadecanoate (CID 139596709) is [(2R,3R,4S,5R,6R)-6-[(2S,3S,4R,5R)-3,4-di(hexadecanoyloxy)-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4,5-di(hexadecanoyloxy)-2-(hydroxymethyl)oxan-3-yl] hexadecanoate.

What is the SMILES notation for [(2R,3R,4S,5R,6R)-6-[(2S,3S,4R,5R)-3,4-di(hexadecanoyloxy)-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4,5-di(hexadecanoyloxy)-2-(hydroxymethyl)oxan-3-yl] hexadecanoate?

The canonical SMILES for [(2R,3R,4S,5R,6R)-6-[(2S,3S,4R,5R)-3,4-di(hexadecanoyloxy)-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4,5-di(hexadecanoyloxy)-2-(hydroxymethyl)oxan-3-yl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](OC(=O)CCCCCCCCCCCCCCC)[C@@H](O[C@]2(CO)O[C@H](CO)[C@@H](OC(=O)CCCCCCCCCCCCCCC)[C@@H]2OC(=O)CCCCCCCCCCCCCCC)O[C@H](CO)[C@H]1OC(=O)CCCCCCCCCCCCCCC.

What is the InChIKey of [(2R,3R,4S,5R,6R)-6-[(2S,3S,4R,5R)-3,4-di(hexadecanoyloxy)-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4,5-di(hexadecanoyloxy)-2-(hydroxymethyl)oxan-3-yl] hexadecanoate?

The InChIKey is PYHKLWBGVNGBLC-WXKSACGSSA-N. The full InChI is InChI=1S/C92H172O16/c1-6-11-16-21-26-31-36-41-46-51-56-61-66-71-81(96)102-86-79(76-93)101-91(89(105-84(99)74-69-64-59-54-49-44-39-34-29-24-19-14-9-4)88(86)104-83(98)73-68-63-58-53-48-43-38-33-28-23-18-13-8-3)108-92(78-95)90(106-85(100)75-70-65-60-55-50-45-40-35-30-25-20-15-10-5)87(80(77-94)107-92)103-82(97)72-67-62-57-52-47-42-37-32-27-22-17-12-7-2/h79-80,86-91,93-95H,6-78H2,1-5H3/t79-,80-,86-,87-,88+,89-,90+,91-,92+/m1/s1.

What are the key properties of [(2R,3R,4S,5R,6R)-6-[(2S,3S,4R,5R)-3,4-di(hexadecanoyloxy)-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4,5-di(hexadecanoyloxy)-2-(hydroxymethyl)oxan-3-yl] hexadecanoate?

[(2R,3R,4S,5R,6R)-6-[(2S,3S,4R,5R)-3,4-di(hexadecanoyloxy)-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4,5-di(hexadecanoyloxy)-2-(hydroxymethyl)oxan-3-yl] hexadecanoate has a molecular weight of 1534.37 g/mol, XLogP of 24.77, 80 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6R)-6-[(2S,3S,4R,5R)-3,4-di(hexadecanoyloxy)-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4,5-di(hexadecanoyloxy)-2-(hydroxymethyl)oxan-3-yl] hexadecanoate is sourced from PubChem (CID 139596709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).