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

C26H48O15P2 — CID 23174177

IUPAC[[1-[bis(2,2-dimethylpropanoyloxymethoxy)phosphoryl]-1-hydroxyethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCOP(=O)(OCOC(=O)C(C)(C)C)C(C)(O)P(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C
InChIInChI=1S/C26H48O15P2/c1-22(2,3)18(27)34-14-38-42(32,39-15-35-19(28)23(4,5)6)26(13,31)43(33,40-16-36-20(29)24(7,8)9)41-17-37-21(30)25(10,11)12/h31H,14-17H2,1-13H3
InChIKeyLMRAFHRIKYNEPQ-UHFFFAOYSA-N
MW662.60 g/mol
LogP5.29
Rot. Bonds14

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

[[1-[bis(2,2-dimethylpropanoyloxymethoxy)phosphoryl]-1-hydroxyethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate (PubChem CID 23174177) has the molecular formula C26H48O15P2 and a molecular weight of 662.60 g/mol. Its IUPAC name is [[1-[bis(2,2-dimethylpropanoyloxymethoxy)phosphoryl]-1-hydroxyethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[[1-[bis(2,2-dimethylpropanoyloxymethoxy)phosphoryl]-1-hydroxyethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
PubChem CID23174177
Molecular FormulaC26H48O15P2
Molecular Weight662.60 g/mol
Exact Mass662.25
IUPAC Name[[1-[bis(2,2-dimethylpropanoyloxymethoxy)phosphoryl]-1-hydroxyethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCOP(=O)(OCOC(=O)C(C)(C)C)C(C)(O)P(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C
InChIInChI=1S/C26H48O15P2/c1-22(2,3)18(27)34-14-38-42(32,39-15-35-19(28)23(4,5)6)26(13,31)43(33,40-16-36-20(29)24(7,8)9)41-17-37-21(30)25(10,11)12/h31H,14-17H2,1-13H3
InChIKeyLMRAFHRIKYNEPQ-UHFFFAOYSA-N
XLogP5.29
TPSA196.49 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500662.60
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

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'}

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Frequently Asked Questions

What is the IUPAC name of [[1-[bis(2,2-dimethylpropanoyloxymethoxy)phosphoryl]-1-hydroxyethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?
The IUPAC name of [[1-[bis(2,2-dimethylpropanoyloxymethoxy)phosphoryl]-1-hydroxyethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate (CID 23174177) is [[1-[bis(2,2-dimethylpropanoyloxymethoxy)phosphoryl]-1-hydroxyethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate.
What is the SMILES notation for [[1-[bis(2,2-dimethylpropanoyloxymethoxy)phosphoryl]-1-hydroxyethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?
The canonical SMILES for [[1-[bis(2,2-dimethylpropanoyloxymethoxy)phosphoryl]-1-hydroxyethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCOP(=O)(OCOC(=O)C(C)(C)C)C(C)(O)P(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C.
What is the InChIKey of [[1-[bis(2,2-dimethylpropanoyloxymethoxy)phosphoryl]-1-hydroxyethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?
The InChIKey is LMRAFHRIKYNEPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H48O15P2/c1-22(2,3)18(27)34-14-38-42(32,39-15-35-19(28)23(4,5)6)26(13,31)43(33,40-16-36-20(29)24(7,8)9)41-17-37-21(30)25(10,11)12/h31H,14-17H2,1-13H3.
What are the key properties of [[1-[bis(2,2-dimethylpropanoyloxymethoxy)phosphoryl]-1-hydroxyethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?
[[1-[bis(2,2-dimethylpropanoyloxymethoxy)phosphoryl]-1-hydroxyethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate has a molecular weight of 662.60 g/mol, XLogP of 5.29, 14 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-[bis(2,2-dimethylpropanoyloxymethoxy)phosphoryl]-1-hydroxyethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 23174177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).