[(2S,3S,4R)-2,3,4-tris(2-methylpropanoyloxy)-5-phosphonooxypentyl] 2-methylpropanoate

C21H37O12P — CID 162392870

IUPAC[(2S,3S,4R)-2,3,4-tris(2-methylpropanoyloxy)-5-phosphonooxypentyl] 2-methylpropanoate
SMILESCC(C)C(=O)OC[C@H](OC(=O)C(C)C)[C@H](OC(=O)C(C)C)[C@@H](COP(=O)(O)O)OC(=O)C(C)C
InChIInChI=1S/C21H37O12P/c1-11(2)18(22)29-9-15(31-19(23)12(3)4)17(33-21(25)14(7)8)16(10-30-34(26,27)28)32-20(24)13(5)6/h11-17H,9-10H2,1-8H3,(H2,26,27,28)/t15-,16+,17-/m0/s1
InChIKeyZPNCLXQNCROXSM-BBWFWOEESA-N
MW512.49 g/mol
LogP2.00
Rot. Bonds14

About [(2S,3S,4R)-2,3,4-tris(2-methylpropanoyloxy)-5-phosphonooxypentyl] 2-methylpropanoate

[(2S,3S,4R)-2,3,4-tris(2-methylpropanoyloxy)-5-phosphonooxypentyl] 2-methylpropanoate (PubChem CID 162392870) has the molecular formula C21H37O12P and a molecular weight of 512.49 g/mol. Its IUPAC name is [(2S,3S,4R)-2,3,4-tris(2-methylpropanoyloxy)-5-phosphonooxypentyl] 2-methylpropanoate.

Molecular Properties

Compound Name[(2S,3S,4R)-2,3,4-tris(2-methylpropanoyloxy)-5-phosphonooxypentyl] 2-methylpropanoate
PubChem CID162392870
Molecular FormulaC21H37O12P
Molecular Weight512.49 g/mol
Exact Mass512.20
IUPAC Name[(2S,3S,4R)-2,3,4-tris(2-methylpropanoyloxy)-5-phosphonooxypentyl] 2-methylpropanoate
SMILESCC(C)C(=O)OC[C@H](OC(=O)C(C)C)[C@H](OC(=O)C(C)C)[C@@H](COP(=O)(O)O)OC(=O)C(C)C
InChIInChI=1S/C21H37O12P/c1-11(2)18(22)29-9-15(31-19(23)12(3)4)17(33-21(25)14(7)8)16(10-30-34(26,27)28)32-20(24)13(5)6/h11-17H,9-10H2,1-8H3,(H2,26,27,28)/t15-,16+,17-/m0/s1
InChIKeyZPNCLXQNCROXSM-BBWFWOEESA-N
XLogP2.00
TPSA171.96 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.49
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[2-hydroxy-3-[hydroxy(propan-2-yloxy)phosphoryl]oxypropyl] 2-methylpropanoate
CID 90700540
[(2R)-2-aminopropyl] dihydrogen phosphate
CID 91096185
[(2S)-2-aminopropyl] dihydrogen phosphate
CID 87075669
[3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-(2-methylpropanoyloxy)propyl] 2-methylpropanoate
CID 59083626
[ethoxy(hydroxy)phosphoryl] 2-methylpropanoate
CID 175292316
[3-methoxy-2-(2-methylpropanoyloxy)propyl] 2-methylpropanoate
CID 87948825
[(2S,3S,4R,5S)-2-hydroxy-3,4,5-tris(2-methylpropanoyloxy)-6-oxohexyl] 2-methylpropanoate
CID 101130412
2,2-difluoroethyl 2-methylpropanoate
CID 87205519
[(2S)-2-(methylamino)-3-oxobutyl] dihydrogen phosphate
CID 70685115
[(2R,3R)-3-acetyloxy-4-(hydroxyamino)-4-oxo-1-phosphonooxybutan-2-yl] acetate
CID 11174492
[(2S)-2-amino-3-(methylamino)-3-oxopropyl] dihydrogen phosphate
CID 14102760
2-methylpropyl 2-methylpropanoate;propan-2-yl 3-methylbutanoate
CID 167651922

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R)-2,3,4-tris(2-methylpropanoyloxy)-5-phosphonooxypentyl] 2-methylpropanoate?
The IUPAC name of [(2S,3S,4R)-2,3,4-tris(2-methylpropanoyloxy)-5-phosphonooxypentyl] 2-methylpropanoate (CID 162392870) is [(2S,3S,4R)-2,3,4-tris(2-methylpropanoyloxy)-5-phosphonooxypentyl] 2-methylpropanoate.
What is the SMILES notation for [(2S,3S,4R)-2,3,4-tris(2-methylpropanoyloxy)-5-phosphonooxypentyl] 2-methylpropanoate?
The canonical SMILES for [(2S,3S,4R)-2,3,4-tris(2-methylpropanoyloxy)-5-phosphonooxypentyl] 2-methylpropanoate is CC(C)C(=O)OC[C@H](OC(=O)C(C)C)[C@H](OC(=O)C(C)C)[C@@H](COP(=O)(O)O)OC(=O)C(C)C.
What is the InChIKey of [(2S,3S,4R)-2,3,4-tris(2-methylpropanoyloxy)-5-phosphonooxypentyl] 2-methylpropanoate?
The InChIKey is ZPNCLXQNCROXSM-BBWFWOEESA-N. The full InChI is InChI=1S/C21H37O12P/c1-11(2)18(22)29-9-15(31-19(23)12(3)4)17(33-21(25)14(7)8)16(10-30-34(26,27)28)32-20(24)13(5)6/h11-17H,9-10H2,1-8H3,(H2,26,27,28)/t15-,16+,17-/m0/s1.
What are the key properties of [(2S,3S,4R)-2,3,4-tris(2-methylpropanoyloxy)-5-phosphonooxypentyl] 2-methylpropanoate?
[(2S,3S,4R)-2,3,4-tris(2-methylpropanoyloxy)-5-phosphonooxypentyl] 2-methylpropanoate has a molecular weight of 512.49 g/mol, XLogP of 2.00, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R)-2,3,4-tris(2-methylpropanoyloxy)-5-phosphonooxypentyl] 2-methylpropanoate is sourced from PubChem (CID 162392870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).