[2,2-dimethylpropanoyloxymethoxy(hydroxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate

C12H23O8P — CID 14700775

IUPAC[2,2-dimethylpropanoyloxymethoxy(hydroxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCOP(=O)(O)OCOC(=O)C(C)(C)C
InChIInChI=1S/C12H23O8P/c1-11(2,3)9(13)17-7-19-21(15,16)20-8-18-10(14)12(4,5)6/h7-8H2,1-6H3,(H,15,16)
InChIKeyKBLSOCYEWZSBJM-UHFFFAOYSA-N
MW326.28 g/mol
LogP2.21
Rot. Bonds6

About [2,2-dimethylpropanoyloxymethoxy(hydroxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate

[2,2-dimethylpropanoyloxymethoxy(hydroxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate (PubChem CID 14700775) has the molecular formula C12H23O8P and a molecular weight of 326.28 g/mol. Its IUPAC name is [2,2-dimethylpropanoyloxymethoxy(hydroxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[2,2-dimethylpropanoyloxymethoxy(hydroxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
PubChem CID14700775
Molecular FormulaC12H23O8P
Molecular Weight326.28 g/mol
Exact Mass326.11
IUPAC Name[2,2-dimethylpropanoyloxymethoxy(hydroxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCOP(=O)(O)OCOC(=O)C(C)(C)C
InChIInChI=1S/C12H23O8P/c1-11(2,3)9(13)17-7-19-21(15,16)20-8-18-10(14)12(4,5)6/h7-8H2,1-6H3,(H,15,16)
InChIKeyKBLSOCYEWZSBJM-UHFFFAOYSA-N
XLogP2.21
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.28
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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 [2,2-dimethylpropanoyloxymethoxy(hydroxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?
The IUPAC name of [2,2-dimethylpropanoyloxymethoxy(hydroxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate (CID 14700775) is [2,2-dimethylpropanoyloxymethoxy(hydroxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate.
What is the SMILES notation for [2,2-dimethylpropanoyloxymethoxy(hydroxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?
The canonical SMILES for [2,2-dimethylpropanoyloxymethoxy(hydroxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCOP(=O)(O)OCOC(=O)C(C)(C)C.
What is the InChIKey of [2,2-dimethylpropanoyloxymethoxy(hydroxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?
The InChIKey is KBLSOCYEWZSBJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23O8P/c1-11(2,3)9(13)17-7-19-21(15,16)20-8-18-10(14)12(4,5)6/h7-8H2,1-6H3,(H,15,16).
What are the key properties of [2,2-dimethylpropanoyloxymethoxy(hydroxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?
[2,2-dimethylpropanoyloxymethoxy(hydroxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate has a molecular weight of 326.28 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-dimethylpropanoyloxymethoxy(hydroxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 14700775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).