2,3-di(octadecanoyloxy)propyl 2-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyethyl phosphate

C75H114O14P- — CID 59819498

About 2,3-di(octadecanoyloxy)propyl 2-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyethyl phosphate

2,3-di(octadecanoyloxy)propyl 2-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyethyl phosphate (PubChem CID 59819498) has the molecular formula C75H114O14P- and a molecular weight of 1270.70 g/mol. Its IUPAC name is 2,3-di(octadecanoyloxy)propyl 2-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyethyl phosphate.

Molecular Properties

• Compound Name: 2,3-di(octadecanoyloxy)propyl 2-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyethyl phosphate
• PubChem CID: 59819498
• Molecular Formula: C75H114O14P-
• Molecular Weight: 1270.70 g/mol
• Exact Mass: 1269.80
• IUPAC Name: 2,3-di(octadecanoyloxy)propyl 2-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyethyl phosphate
• SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCCOC1OC(COCc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1)OC(=O)CCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C75H115O14P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-43-53-70(76)82-61-68(88-71(77)54-44-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)62-87-90(78,79)86-56-55-81-75-74(85-60-67-51-41-34-42-52-67)73(84-59-66-49-39-33-40-50-66)72(83-58-65-47-37-32-38-48-65)69(89-75)63-80-57-64-45-35-31-36-46-64/h31-42,45-52,68-69,72-75H,3-30,43-44,53-63H2,1-2H3,(H,78,79)/p-1
• InChIKey: WGFKTDPLQYTQDC-UHFFFAOYSA-M
• XLogP: 18.18
• TPSA: 166.57 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 56
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1270.70
LogP ≤ 5	18.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,3-di(octadecanoyloxy)propyl 2-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyethyl phosphate?

The IUPAC name of 2,3-di(octadecanoyloxy)propyl 2-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyethyl phosphate (CID 59819498) is 2,3-di(octadecanoyloxy)propyl 2-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyethyl phosphate.

What is the SMILES notation for 2,3-di(octadecanoyloxy)propyl 2-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyethyl phosphate?

The canonical SMILES for 2,3-di(octadecanoyloxy)propyl 2-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyethyl phosphate is CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCCOC1OC(COCc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1)OC(=O)CCCCCCCCCCCCCCCCC.

What is the InChIKey of 2,3-di(octadecanoyloxy)propyl 2-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyethyl phosphate?

The InChIKey is WGFKTDPLQYTQDC-UHFFFAOYSA-M. The full InChI is InChI=1S/C75H115O14P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-43-53-70(76)82-61-68(88-71(77)54-44-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)62-87-90(78,79)86-56-55-81-75-74(85-60-67-51-41-34-42-52-67)73(84-59-66-49-39-33-40-50-66)72(83-58-65-47-37-32-38-48-65)69(89-75)63-80-57-64-45-35-31-36-46-64/h31-42,45-52,68-69,72-75H,3-30,43-44,53-63H2,1-2H3,(H,78,79)/p-1.

What are the key properties of 2,3-di(octadecanoyloxy)propyl 2-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyethyl phosphate?

2,3-di(octadecanoyloxy)propyl 2-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyethyl phosphate has a molecular weight of 1270.70 g/mol, XLogP of 18.18, 56 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-di(octadecanoyloxy)propyl 2-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyethyl phosphate is sourced from PubChem (CID 59819498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).