[(2R,3R,4S)-2-[(1R)-2-hexadecanoyloxy-1-hydroxyethyl]-4-(octadecoxymethoxy)oxolan-3-yl] nonadecanoate

C60H116O8 — CID 89150717

About [(2R,3R,4S)-2-[(1R)-2-hexadecanoyloxy-1-hydroxyethyl]-4-(octadecoxymethoxy)oxolan-3-yl] nonadecanoate

[(2R,3R,4S)-2-[(1R)-2-hexadecanoyloxy-1-hydroxyethyl]-4-(octadecoxymethoxy)oxolan-3-yl] nonadecanoate (PubChem CID 89150717) has the molecular formula C60H116O8 and a molecular weight of 965.58 g/mol. Its IUPAC name is [(2R,3R,4S)-2-[(1R)-2-hexadecanoyloxy-1-hydroxyethyl]-4-(octadecoxymethoxy)oxolan-3-yl] nonadecanoate.

Molecular Properties

• Compound Name: [(2R,3R,4S)-2-[(1R)-2-hexadecanoyloxy-1-hydroxyethyl]-4-(octadecoxymethoxy)oxolan-3-yl] nonadecanoate
• PubChem CID: 89150717
• Molecular Formula: C60H116O8
• Molecular Weight: 965.58 g/mol
• Exact Mass: 964.87
• IUPAC Name: [(2R,3R,4S)-2-[(1R)-2-hexadecanoyloxy-1-hydroxyethyl]-4-(octadecoxymethoxy)oxolan-3-yl] nonadecanoate
• SMILES: CCCCCCCCCCCCCCCCCCOCO[C@H]1CO[C@H]([C@H](O)COC(=O)CCCCCCCCCCCCCCC)[C@@H]1OC(=O)CCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C60H116O8/c1-4-7-10-13-16-19-22-25-27-29-32-35-38-41-44-47-50-58(63)68-60-56(67-54-64-51-48-45-42-39-36-33-30-28-26-23-20-17-14-11-8-5-2)53-66-59(60)55(61)52-65-57(62)49-46-43-40-37-34-31-24-21-18-15-12-9-6-3/h55-56,59-61H,4-54H2,1-3H3/t55-,56+,59-,60-/m1/s1
• InChIKey: RASMODSIIBSYOT-XTSJJGMNSA-N
• XLogP: 17.95
• TPSA: 100.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 55
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	965.58
LogP ≤ 5	17.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S)-2-[(1R)-2-hexadecanoyloxy-1-hydroxyethyl]-4-(octadecoxymethoxy)oxolan-3-yl] nonadecanoate?

The IUPAC name of [(2R,3R,4S)-2-[(1R)-2-hexadecanoyloxy-1-hydroxyethyl]-4-(octadecoxymethoxy)oxolan-3-yl] nonadecanoate (CID 89150717) is [(2R,3R,4S)-2-[(1R)-2-hexadecanoyloxy-1-hydroxyethyl]-4-(octadecoxymethoxy)oxolan-3-yl] nonadecanoate.

What is the SMILES notation for [(2R,3R,4S)-2-[(1R)-2-hexadecanoyloxy-1-hydroxyethyl]-4-(octadecoxymethoxy)oxolan-3-yl] nonadecanoate?

The canonical SMILES for [(2R,3R,4S)-2-[(1R)-2-hexadecanoyloxy-1-hydroxyethyl]-4-(octadecoxymethoxy)oxolan-3-yl] nonadecanoate is CCCCCCCCCCCCCCCCCCOCO[C@H]1CO[C@H]([C@H](O)COC(=O)CCCCCCCCCCCCCCC)[C@@H]1OC(=O)CCCCCCCCCCCCCCCCCC.

What is the InChIKey of [(2R,3R,4S)-2-[(1R)-2-hexadecanoyloxy-1-hydroxyethyl]-4-(octadecoxymethoxy)oxolan-3-yl] nonadecanoate?

The InChIKey is RASMODSIIBSYOT-XTSJJGMNSA-N. The full InChI is InChI=1S/C60H116O8/c1-4-7-10-13-16-19-22-25-27-29-32-35-38-41-44-47-50-58(63)68-60-56(67-54-64-51-48-45-42-39-36-33-30-28-26-23-20-17-14-11-8-5-2)53-66-59(60)55(61)52-65-57(62)49-46-43-40-37-34-31-24-21-18-15-12-9-6-3/h55-56,59-61H,4-54H2,1-3H3/t55-,56+,59-,60-/m1/s1.

What are the key properties of [(2R,3R,4S)-2-[(1R)-2-hexadecanoyloxy-1-hydroxyethyl]-4-(octadecoxymethoxy)oxolan-3-yl] nonadecanoate?

[(2R,3R,4S)-2-[(1R)-2-hexadecanoyloxy-1-hydroxyethyl]-4-(octadecoxymethoxy)oxolan-3-yl] nonadecanoate has a molecular weight of 965.58 g/mol, XLogP of 17.95, 55 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S)-2-[(1R)-2-hexadecanoyloxy-1-hydroxyethyl]-4-(octadecoxymethoxy)oxolan-3-yl] nonadecanoate is sourced from PubChem (CID 89150717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).