[(2R)-1-phosphonooxy-3-tetradeca-2,4,6,8,10,12-hexaynoyloxypropan-2-yl] heptadeca-2,4,6,8,10,12,14,16-octaynoate

C34H11O8P — CID 59521540

IUPAC[(2R)-1-phosphonooxy-3-tetradeca-2,4,6,8,10,12-hexaynoyloxypropan-2-yl] heptadeca-2,4,6,8,10,12,14,16-octaynoate
SMILESC#CC#CC#CC#CC#CC#CC#CC#CC(=O)O[C@H](COC(=O)C#CC#CC#CC#CC#CC#CC)COP(=O)(O)O
InChIInChI=1S/C34H11O8P/c1-3-5-7-9-11-13-15-16-17-19-21-23-25-27-29-34(36)42-32(31-41-43(37,38)39)30-40-33(35)28-26-24-22-20-18-14-12-10-8-6-4-2/h1,32H,30-31H2,2H3,(H2,37,38,39)/t32-/m1/s1
InChIKeyVJVJKMWQJLRQAF-JGCGQSQUSA-N
MW578.43 g/mol
LogP-0.75
Rot. Bonds6

About [(2R)-1-phosphonooxy-3-tetradeca-2,4,6,8,10,12-hexaynoyloxypropan-2-yl] heptadeca-2,4,6,8,10,12,14,16-octaynoate

[(2R)-1-phosphonooxy-3-tetradeca-2,4,6,8,10,12-hexaynoyloxypropan-2-yl] heptadeca-2,4,6,8,10,12,14,16-octaynoate (PubChem CID 59521540) has the molecular formula C34H11O8P and a molecular weight of 578.43 g/mol. Its IUPAC name is [(2R)-1-phosphonooxy-3-tetradeca-2,4,6,8,10,12-hexaynoyloxypropan-2-yl] heptadeca-2,4,6,8,10,12,14,16-octaynoate.

Molecular Properties

Compound Name[(2R)-1-phosphonooxy-3-tetradeca-2,4,6,8,10,12-hexaynoyloxypropan-2-yl] heptadeca-2,4,6,8,10,12,14,16-octaynoate
PubChem CID59521540
Molecular FormulaC34H11O8P
Molecular Weight578.43 g/mol
Exact Mass578.02
IUPAC Name[(2R)-1-phosphonooxy-3-tetradeca-2,4,6,8,10,12-hexaynoyloxypropan-2-yl] heptadeca-2,4,6,8,10,12,14,16-octaynoate
SMILESC#CC#CC#CC#CC#CC#CC#CC#CC(=O)O[C@H](COC(=O)C#CC#CC#CC#CC#CC#CC)COP(=O)(O)O
InChIInChI=1S/C34H11O8P/c1-3-5-7-9-11-13-15-16-17-19-21-23-25-27-29-34(36)42-32(31-41-43(37,38)39)30-40-33(35)28-26-24-22-20-18-14-12-10-8-6-4-2/h1,32H,30-31H2,2H3,(H2,37,38,39)/t32-/m1/s1
InChIKeyVJVJKMWQJLRQAF-JGCGQSQUSA-N
XLogP-0.75
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.43
LogP ≤ 5-0.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[(2R)-2-nona-2,4,6,8-tetraynoyloxy-3-phosphonooxypropyl] deca-2,4,6,8-tetraynoate
CID 59521628
disodium;[(2R)-2-deca-2,4,6,8-tetraynoyloxy-3-pentadeca-2,4,6,8,10,12,14-heptaynoyloxypropyl] phosphate
CID 59521531
disodium;acetamide;[(2S)-3-dodeca-2,4,6,8,10-pentaynoyloxy-2-nona-2,4,6,8-tetraynoyloxypropyl] phosphate;molecular hydrogen
CID 158384721
disodium;[(2R)-2-nona-2,4,6,8-tetraynoyloxy-3-undeca-2,4,6,8,10-pentaynoyloxypropyl] phosphate
CID 59520941
[(2S)-1-(hydroxymethoxy)-3-phosphonooxypropan-2-yl] trideca-2,4,6,8,10,12-hexaynoate
CID 59521212
azane;[(2R)-3-hydroxy-2-pentadeca-2,4,6,8,10,12,14-heptaynoyloxypropyl] hexadeca-2,4,6,8,10,12,14-heptaynoate;molecular hydrogen
CID 158161340
[(2R)-2-nonanoyloxy-3-phosphonooxypropyl] undeca-2,4,6,8,10-pentaynoate
CID 59522394
[(2R)-1-phosphonooxy-3-undeca-2,4,6,8,10-pentaynoyloxypropan-2-yl] hexadecanoate
CID 59521135
[(2S)-1-nona-2,4,6,8-tetraynoyloxy-3-phosphonooxypropan-2-yl] tridecanoate
CID 59521474
[(2R)-2-nonanoyloxy-3-phosphonooxypropyl] deca-2,4,6,8-tetraynoate
CID 59521749
[(2S)-2-octanoyloxy-3-phosphonooxypropyl] dodeca-2,4,6,8,10-pentaynoate
CID 59521646
[(2R)-1-deca-2,4,6,8-tetraynoyloxy-3-phosphonooxypropan-2-yl] pentadecanoate
CID 59522000

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-phosphonooxy-3-tetradeca-2,4,6,8,10,12-hexaynoyloxypropan-2-yl] heptadeca-2,4,6,8,10,12,14,16-octaynoate?
The IUPAC name of [(2R)-1-phosphonooxy-3-tetradeca-2,4,6,8,10,12-hexaynoyloxypropan-2-yl] heptadeca-2,4,6,8,10,12,14,16-octaynoate (CID 59521540) is [(2R)-1-phosphonooxy-3-tetradeca-2,4,6,8,10,12-hexaynoyloxypropan-2-yl] heptadeca-2,4,6,8,10,12,14,16-octaynoate.
What is the SMILES notation for [(2R)-1-phosphonooxy-3-tetradeca-2,4,6,8,10,12-hexaynoyloxypropan-2-yl] heptadeca-2,4,6,8,10,12,14,16-octaynoate?
The canonical SMILES for [(2R)-1-phosphonooxy-3-tetradeca-2,4,6,8,10,12-hexaynoyloxypropan-2-yl] heptadeca-2,4,6,8,10,12,14,16-octaynoate is C#CC#CC#CC#CC#CC#CC#CC#CC(=O)O[C@H](COC(=O)C#CC#CC#CC#CC#CC#CC)COP(=O)(O)O.
What is the InChIKey of [(2R)-1-phosphonooxy-3-tetradeca-2,4,6,8,10,12-hexaynoyloxypropan-2-yl] heptadeca-2,4,6,8,10,12,14,16-octaynoate?
The InChIKey is VJVJKMWQJLRQAF-JGCGQSQUSA-N. The full InChI is InChI=1S/C34H11O8P/c1-3-5-7-9-11-13-15-16-17-19-21-23-25-27-29-34(36)42-32(31-41-43(37,38)39)30-40-33(35)28-26-24-22-20-18-14-12-10-8-6-4-2/h1,32H,30-31H2,2H3,(H2,37,38,39)/t32-/m1/s1.
What are the key properties of [(2R)-1-phosphonooxy-3-tetradeca-2,4,6,8,10,12-hexaynoyloxypropan-2-yl] heptadeca-2,4,6,8,10,12,14,16-octaynoate?
[(2R)-1-phosphonooxy-3-tetradeca-2,4,6,8,10,12-hexaynoyloxypropan-2-yl] heptadeca-2,4,6,8,10,12,14,16-octaynoate has a molecular weight of 578.43 g/mol, XLogP of -0.75, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-phosphonooxy-3-tetradeca-2,4,6,8,10,12-hexaynoyloxypropan-2-yl] heptadeca-2,4,6,8,10,12,14,16-octaynoate is sourced from PubChem (CID 59521540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).