[2,3-dihydroxypropoxy(2,2-dimethylpropanoyloxy)phosphoryl] 2,2-dimethylpropanoate

C13H25O8P — CID 87133675

IUPAC[2,3-dihydroxypropoxy(2,2-dimethylpropanoyloxy)phosphoryl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OP(=O)(OCC(O)CO)OC(=O)C(C)(C)C
InChIInChI=1S/C13H25O8P/c1-12(2,3)10(16)20-22(18,19-8-9(15)7-14)21-11(17)13(4,5)6/h9,14-15H,7-8H2,1-6H3
InChIKeyCCLBWRLIPQBRES-UHFFFAOYSA-N
MW340.31 g/mol
LogP1.64
Rot. Bonds6

About [2,3-dihydroxypropoxy(2,2-dimethylpropanoyloxy)phosphoryl] 2,2-dimethylpropanoate

[2,3-dihydroxypropoxy(2,2-dimethylpropanoyloxy)phosphoryl] 2,2-dimethylpropanoate (PubChem CID 87133675) has the molecular formula C13H25O8P and a molecular weight of 340.31 g/mol. Its IUPAC name is [2,3-dihydroxypropoxy(2,2-dimethylpropanoyloxy)phosphoryl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[2,3-dihydroxypropoxy(2,2-dimethylpropanoyloxy)phosphoryl] 2,2-dimethylpropanoate
PubChem CID87133675
Molecular FormulaC13H25O8P
Molecular Weight340.31 g/mol
Exact Mass340.13
IUPAC Name[2,3-dihydroxypropoxy(2,2-dimethylpropanoyloxy)phosphoryl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OP(=O)(OCC(O)CO)OC(=O)C(C)(C)C
InChIInChI=1S/C13H25O8P/c1-12(2,3)10(16)20-22(18,19-8-9(15)7-14)21-11(17)13(4,5)6/h9,14-15H,7-8H2,1-6H3
InChIKeyCCLBWRLIPQBRES-UHFFFAOYSA-N
XLogP1.64
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.31
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-2,3-dihydroxypropyl] diethyl phosphate
CID 101018748
[[(2R)-2,3-dihydroxypropoxy]-hexadecanoyloxyphosphoryl] hexadecanoate
CID 175855970
diethoxyphosphoryl 2,2-dimethylpropanoate
CID 131858368
[2,3-dihydroxypropoxy-[(2-methylpropan-2-yl)oxy]phosphoryl] 2-aminohexanoate
CID 87368780
[3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] [(2R)-2,3-dihydroxypropyl] hydrogen phosphate
CID 54575234
disodium;[(2R)-2,3-dihydroxypropyl] phosphate
CID 73416363
2,3-dihydroxypropyl dihydrogen phosphate;hydrate
CID 88718153
CID 175855975
CID 175855975
[(2S)-2,3-dihydroxypropyl] phosphate
CID 7048685
2,3-dihydroxypropyl dihydrogen phosphate;zinc
CID 88760413
trimagnesium;2,3-dihydroxypropyl dihydrogen phosphate;hydride
CID 174390583
3-[dihydroxy(methylidene)-λ5-phosphanyl]oxypropane-1,2-diol
CID 90085128

Frequently Asked Questions

What is the IUPAC name of [2,3-dihydroxypropoxy(2,2-dimethylpropanoyloxy)phosphoryl] 2,2-dimethylpropanoate?
The IUPAC name of [2,3-dihydroxypropoxy(2,2-dimethylpropanoyloxy)phosphoryl] 2,2-dimethylpropanoate (CID 87133675) is [2,3-dihydroxypropoxy(2,2-dimethylpropanoyloxy)phosphoryl] 2,2-dimethylpropanoate.
What is the SMILES notation for [2,3-dihydroxypropoxy(2,2-dimethylpropanoyloxy)phosphoryl] 2,2-dimethylpropanoate?
The canonical SMILES for [2,3-dihydroxypropoxy(2,2-dimethylpropanoyloxy)phosphoryl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)OP(=O)(OCC(O)CO)OC(=O)C(C)(C)C.
What is the InChIKey of [2,3-dihydroxypropoxy(2,2-dimethylpropanoyloxy)phosphoryl] 2,2-dimethylpropanoate?
The InChIKey is CCLBWRLIPQBRES-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25O8P/c1-12(2,3)10(16)20-22(18,19-8-9(15)7-14)21-11(17)13(4,5)6/h9,14-15H,7-8H2,1-6H3.
What are the key properties of [2,3-dihydroxypropoxy(2,2-dimethylpropanoyloxy)phosphoryl] 2,2-dimethylpropanoate?
[2,3-dihydroxypropoxy(2,2-dimethylpropanoyloxy)phosphoryl] 2,2-dimethylpropanoate has a molecular weight of 340.31 g/mol, XLogP of 1.64, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3-dihydroxypropoxy(2,2-dimethylpropanoyloxy)phosphoryl] 2,2-dimethylpropanoate is sourced from PubChem (CID 87133675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).