[1-acetyloxy-1-[bis(2,2-dimethylpropanoyloxymethoxy)phosphoryl]ethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid

C22H40O14P2 — CID 10395573

IUPAC[1-acetyloxy-1-[bis(2,2-dimethylpropanoyloxymethoxy)phosphoryl]ethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid
SMILESCC(=O)OC(C)(P(=O)(O)OCOC(=O)C(C)(C)C)P(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C
InChIInChI=1S/C22H40O14P2/c1-15(23)36-22(11,37(27,28)33-12-30-16(24)19(2,3)4)38(29,34-13-31-17(25)20(5,6)7)35-14-32-18(26)21(8,9)10/h12-14H2,1-11H3,(H,27,28)
InChIKeyAHPOILSRGUDHJD-UHFFFAOYSA-N
MW590.50 g/mol
LogP4.29
Rot. Bonds12

About [1-acetyloxy-1-[bis(2,2-dimethylpropanoyloxymethoxy)phosphoryl]ethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid

[1-acetyloxy-1-[bis(2,2-dimethylpropanoyloxymethoxy)phosphoryl]ethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid (PubChem CID 10395573) has the molecular formula C22H40O14P2 and a molecular weight of 590.50 g/mol. Its IUPAC name is [1-acetyloxy-1-[bis(2,2-dimethylpropanoyloxymethoxy)phosphoryl]ethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid.

Molecular Properties

Compound Name[1-acetyloxy-1-[bis(2,2-dimethylpropanoyloxymethoxy)phosphoryl]ethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid
PubChem CID10395573
Molecular FormulaC22H40O14P2
Molecular Weight590.50 g/mol
Exact Mass590.19
IUPAC Name[1-acetyloxy-1-[bis(2,2-dimethylpropanoyloxymethoxy)phosphoryl]ethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid
SMILESCC(=O)OC(C)(P(=O)(O)OCOC(=O)C(C)(C)C)P(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C
InChIInChI=1S/C22H40O14P2/c1-15(23)36-22(11,37(27,28)33-12-30-16(24)19(2,3)4)38(29,34-13-31-17(25)20(5,6)7)35-14-32-18(26)21(8,9)10/h12-14H2,1-11H3,(H,27,28)
InChIKeyAHPOILSRGUDHJD-UHFFFAOYSA-N
XLogP4.29
TPSA187.26 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.50
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

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-acetyloxy-1-[bis(2,2-dimethylpropanoyloxymethoxy)phosphoryl]ethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid?
The IUPAC name of [1-acetyloxy-1-[bis(2,2-dimethylpropanoyloxymethoxy)phosphoryl]ethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid (CID 10395573) is [1-acetyloxy-1-[bis(2,2-dimethylpropanoyloxymethoxy)phosphoryl]ethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid.
What is the SMILES notation for [1-acetyloxy-1-[bis(2,2-dimethylpropanoyloxymethoxy)phosphoryl]ethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid?
The canonical SMILES for [1-acetyloxy-1-[bis(2,2-dimethylpropanoyloxymethoxy)phosphoryl]ethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid is CC(=O)OC(C)(P(=O)(O)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)phosphinic acid?
The InChIKey is AHPOILSRGUDHJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40O14P2/c1-15(23)36-22(11,37(27,28)33-12-30-16(24)19(2,3)4)38(29,34-13-31-17(25)20(5,6)7)35-14-32-18(26)21(8,9)10/h12-14H2,1-11H3,(H,27,28).
What are the key properties of [1-acetyloxy-1-[bis(2,2-dimethylpropanoyloxymethoxy)phosphoryl]ethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid?
[1-acetyloxy-1-[bis(2,2-dimethylpropanoyloxymethoxy)phosphoryl]ethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid has a molecular weight of 590.50 g/mol, XLogP of 4.29, 12 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [1-acetyloxy-1-[bis(2,2-dimethylpropanoyloxymethoxy)phosphoryl]ethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid is sourced from PubChem (CID 10395573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).