[(2S)-2-henicosanoyloxy-4-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butyl] henicosanoate

C80H124O9 — CID 11263367

About [(2S)-2-henicosanoyloxy-4-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butyl] henicosanoate

[(2S)-2-henicosanoyloxy-4-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butyl] henicosanoate (PubChem CID 11263367) has the molecular formula C80H124O9 and a molecular weight of 1229.86 g/mol. Its IUPAC name is [(2S)-2-henicosanoyloxy-4-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butyl] henicosanoate.

Molecular Properties

• Compound Name: [(2S)-2-henicosanoyloxy-4-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butyl] henicosanoate
• PubChem CID: 11263367
• Molecular Formula: C80H124O9
• Molecular Weight: 1229.86 g/mol
• Exact Mass: 1228.92
• IUPAC Name: [(2S)-2-henicosanoyloxy-4-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butyl] henicosanoate
• SMILES: CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CC[C@@H]1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)OC(=O)CCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C80H124O9/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-49-59-76(81)84-67-73(88-77(82)60-50-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)61-62-74-78(85-64-70-53-43-38-44-54-70)80(87-66-72-57-47-40-48-58-72)79(86-65-71-55-45-39-46-56-71)75(89-74)68-83-63-69-51-41-37-42-52-69/h37-48,51-58,73-75,78-80H,3-36,49-50,59-68H2,1-2H3/t73-,74-,75+,78-,79-,80+/m0/s1
• InChIKey: YVQSOJPJQQDKPO-LDGHZECPSA-N
• XLogP: 21.83
• TPSA: 98.75 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 57
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1229.86
LogP ≤ 5	21.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-henicosanoyloxy-4-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butyl] henicosanoate?

The IUPAC name of [(2S)-2-henicosanoyloxy-4-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butyl] henicosanoate (CID 11263367) is [(2S)-2-henicosanoyloxy-4-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butyl] henicosanoate.

What is the SMILES notation for [(2S)-2-henicosanoyloxy-4-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butyl] henicosanoate?

The canonical SMILES for [(2S)-2-henicosanoyloxy-4-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butyl] henicosanoate is CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CC[C@@H]1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)OC(=O)CCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [(2S)-2-henicosanoyloxy-4-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butyl] henicosanoate?

The InChIKey is YVQSOJPJQQDKPO-LDGHZECPSA-N. The full InChI is InChI=1S/C80H124O9/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-49-59-76(81)84-67-73(88-77(82)60-50-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)61-62-74-78(85-64-70-53-43-38-44-54-70)80(87-66-72-57-47-40-48-58-72)79(86-65-71-55-45-39-46-56-71)75(89-74)68-83-63-69-51-41-37-42-52-69/h37-48,51-58,73-75,78-80H,3-36,49-50,59-68H2,1-2H3/t73-,74-,75+,78-,79-,80+/m0/s1.

What are the key properties of [(2S)-2-henicosanoyloxy-4-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butyl] henicosanoate?

[(2S)-2-henicosanoyloxy-4-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butyl] henicosanoate has a molecular weight of 1229.86 g/mol, XLogP of 21.83, 57 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-henicosanoyloxy-4-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butyl] henicosanoate is sourced from PubChem (CID 11263367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).