disodium;[(2R)-2-nona-2,4,6,8-tetraynoyloxy-3-undeca-2,4,6,8,10-pentaynoyloxypropyl] phosphate

C23H7Na2O8P — CID 59520941

IUPACdisodium;[(2R)-2-nona-2,4,6,8-tetraynoyloxy-3-undeca-2,4,6,8,10-pentaynoyloxypropyl] phosphate
SMILESC#CC#CC#CC#CC#CC(=O)OC[C@H](COP(=O)([O-])[O-])OC(=O)C#CC#CC#CC#C.[Na+].[Na+]
InChIInChI=1S/C23H9O8P.2Na/c1-3-5-7-9-11-12-14-15-17-22(24)29-19-21(20-30-32(26,27)28)31-23(25)18-16-13-10-8-6-4-2;;/h1-2,21H,19-20H2,(H2,26,27,28);;/q;2*+1/p-2/t21-;;/m1../s1
InChIKeyZQYVXOTUYGCUOH-GHVWMZMZSA-L
MW488.26 g/mol
LogP-8.42
Rot. Bonds6

About disodium;[(2R)-2-nona-2,4,6,8-tetraynoyloxy-3-undeca-2,4,6,8,10-pentaynoyloxypropyl] phosphate

disodium;[(2R)-2-nona-2,4,6,8-tetraynoyloxy-3-undeca-2,4,6,8,10-pentaynoyloxypropyl] phosphate (PubChem CID 59520941) has the molecular formula C23H7Na2O8P and a molecular weight of 488.26 g/mol. Its IUPAC name is disodium;[(2R)-2-nona-2,4,6,8-tetraynoyloxy-3-undeca-2,4,6,8,10-pentaynoyloxypropyl] phosphate.

Molecular Properties

Compound Namedisodium;[(2R)-2-nona-2,4,6,8-tetraynoyloxy-3-undeca-2,4,6,8,10-pentaynoyloxypropyl] phosphate
PubChem CID59520941
Molecular FormulaC23H7Na2O8P
Molecular Weight488.26 g/mol
Exact Mass487.97
IUPAC Namedisodium;[(2R)-2-nona-2,4,6,8-tetraynoyloxy-3-undeca-2,4,6,8,10-pentaynoyloxypropyl] phosphate
SMILESC#CC#CC#CC#CC#CC(=O)OC[C@H](COP(=O)([O-])[O-])OC(=O)C#CC#CC#CC#C.[Na+].[Na+]
InChIInChI=1S/C23H9O8P.2Na/c1-3-5-7-9-11-12-14-15-17-22(24)29-19-21(20-30-32(26,27)28)31-23(25)18-16-13-10-8-6-4-2;;/h1-2,21H,19-20H2,(H2,26,27,28);;/q;2*+1/p-2/t21-;;/m1../s1
InChIKeyZQYVXOTUYGCUOH-GHVWMZMZSA-L
XLogP-8.42
TPSA125.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.26
LogP ≤ 5-8.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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-nonanoyloxy-3-undeca-2,4,6,8,10-pentaynoyloxypropyl] phosphate
CID 59522393
disodium;[(2S)-2-pentadecanoyloxy-3-trideca-2,4,6,8,10,12-hexaynoyloxypropyl] phosphate
CID 59522243
disodium;[(2R)-3-nona-2,4,6,8-tetraynoyloxy-2-tridecanoyloxypropyl] phosphate
CID 59520868
[(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
[(2R)-2-nona-2,4,6,8-tetraynoyloxy-3-phosphonooxypropyl] deca-2,4,6,8-tetraynoate
CID 59521628
disodium;[(2S)-2-dodecanoyloxy-3-pentadeca-2,4,6,8,10,12,14-heptaynoyloxypropyl] phosphate;molecular hydrogen;sulfane
CID 157113768
disodium;azane;[(2R)-2-dodecanoyloxy-3-pentadeca-2,4,6,8,10,12,14-heptaynoyloxypropyl] phosphate;molecular hydrogen
CID 162084194
disodium;azane;molecular hydrogen;[(2S)-3-pentadeca-2,4,6,8,10,12,14-heptaynoyloxy-2-tridecanoyloxypropyl] phosphate
CID 159179427
disodium;azane;molecular hydrogen;[(2S)-3-nona-2,4,6,8-tetraynoyloxy-2-octanoyloxypropyl] phosphate
CID 159452629
disodium;molecular hydrogen;[(2S)-3-nona-2,4,6,8-tetraynoyloxy-2-tridecanoyloxypropyl] phosphate;sulfane
CID 160729714

Frequently Asked Questions

What is the IUPAC name of disodium;[(2R)-2-nona-2,4,6,8-tetraynoyloxy-3-undeca-2,4,6,8,10-pentaynoyloxypropyl] phosphate?
The IUPAC name of disodium;[(2R)-2-nona-2,4,6,8-tetraynoyloxy-3-undeca-2,4,6,8,10-pentaynoyloxypropyl] phosphate (CID 59520941) is disodium;[(2R)-2-nona-2,4,6,8-tetraynoyloxy-3-undeca-2,4,6,8,10-pentaynoyloxypropyl] phosphate.
What is the SMILES notation for disodium;[(2R)-2-nona-2,4,6,8-tetraynoyloxy-3-undeca-2,4,6,8,10-pentaynoyloxypropyl] phosphate?
The canonical SMILES for disodium;[(2R)-2-nona-2,4,6,8-tetraynoyloxy-3-undeca-2,4,6,8,10-pentaynoyloxypropyl] phosphate is C#CC#CC#CC#CC#CC(=O)OC[C@H](COP(=O)([O-])[O-])OC(=O)C#CC#CC#CC#C.[Na+].[Na+].
What is the InChIKey of disodium;[(2R)-2-nona-2,4,6,8-tetraynoyloxy-3-undeca-2,4,6,8,10-pentaynoyloxypropyl] phosphate?
The InChIKey is ZQYVXOTUYGCUOH-GHVWMZMZSA-L. The full InChI is InChI=1S/C23H9O8P.2Na/c1-3-5-7-9-11-12-14-15-17-22(24)29-19-21(20-30-32(26,27)28)31-23(25)18-16-13-10-8-6-4-2;;/h1-2,21H,19-20H2,(H2,26,27,28);;/q;2*+1/p-2/t21-;;/m1../s1.
What are the key properties of disodium;[(2R)-2-nona-2,4,6,8-tetraynoyloxy-3-undeca-2,4,6,8,10-pentaynoyloxypropyl] phosphate?
disodium;[(2R)-2-nona-2,4,6,8-tetraynoyloxy-3-undeca-2,4,6,8,10-pentaynoyloxypropyl] phosphate has a molecular weight of 488.26 g/mol, XLogP of -8.42, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;[(2R)-2-nona-2,4,6,8-tetraynoyloxy-3-undeca-2,4,6,8,10-pentaynoyloxypropyl] phosphate is sourced from PubChem (CID 59520941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).