[[1-acetyloxy-1-[bis(2,2-dimethylpropanoyloxymethoxy)phosphoryl]ethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate

C28H50O16P2 — CID 101067220

About [[1-acetyloxy-1-[bis(2,2-dimethylpropanoyloxymethoxy)phosphoryl]ethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate

[[1-acetyloxy-1-[bis(2,2-dimethylpropanoyloxymethoxy)phosphoryl]ethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate (PubChem CID 101067220) has the molecular formula C28H50O16P2 and a molecular weight of 704.64 g/mol. Its IUPAC name is [[1-acetyloxy-1-[bis(2,2-dimethylpropanoyloxymethoxy)phosphoryl]ethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [[1-acetyloxy-1-[bis(2,2-dimethylpropanoyloxymethoxy)phosphoryl]ethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
• PubChem CID: 101067220
• Molecular Formula: C28H50O16P2
• Molecular Weight: 704.64 g/mol
• Exact Mass: 704.26
• IUPAC Name: [[1-acetyloxy-1-[bis(2,2-dimethylpropanoyloxymethoxy)phosphoryl]ethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
• SMILES: CC(=O)OC(C)(P(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C)P(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C
• InChI: InChI=1S/C28H50O16P2/c1-19(29)44-28(14,45(34,40-15-36-20(30)24(2,3)4)41-16-37-21(31)25(5,6)7)46(35,42-17-38-22(32)26(8,9)10)43-18-39-23(33)27(11,12)13/h15-18H2,1-14H3
• InChIKey: RPFLENXSKLOHNI-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 202.56 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	704.64
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[1-acetyloxy-1-[bis(2,2-dimethylpropanoyloxymethoxy)phosphoryl]ethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?

The IUPAC name of [[1-acetyloxy-1-[bis(2,2-dimethylpropanoyloxymethoxy)phosphoryl]ethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate (CID 101067220) is [[1-acetyloxy-1-[bis(2,2-dimethylpropanoyloxymethoxy)phosphoryl]ethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate.

What is the SMILES notation for [[1-acetyloxy-1-[bis(2,2-dimethylpropanoyloxymethoxy)phosphoryl]ethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?

The canonical SMILES for [[1-acetyloxy-1-[bis(2,2-dimethylpropanoyloxymethoxy)phosphoryl]ethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate is CC(=O)OC(C)(P(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C)P(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C.

What is the InChIKey of [[1-acetyloxy-1-[bis(2,2-dimethylpropanoyloxymethoxy)phosphoryl]ethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?

The InChIKey is RPFLENXSKLOHNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H50O16P2/c1-19(29)44-28(14,45(34,40-15-36-20(30)24(2,3)4)41-16-37-21(31)25(5,6)7)46(35,42-17-38-22(32)26(8,9)10)43-18-39-23(33)27(11,12)13/h15-18H2,1-14H3.

What are the key properties of [[1-acetyloxy-1-[bis(2,2-dimethylpropanoyloxymethoxy)phosphoryl]ethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?

[[1-acetyloxy-1-[bis(2,2-dimethylpropanoyloxymethoxy)phosphoryl]ethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate has a molecular weight of 704.64 g/mol, XLogP of 5.86, 15 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [[1-acetyloxy-1-[bis(2,2-dimethylpropanoyloxymethoxy)phosphoryl]ethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 101067220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).