sodium (2-oxido-2-oxo-1,2λ5-oxaphospholan-4-yl)methyl octadeca-2,4,6,8,10,12,14,16-octaynoate

C22H10NaO5P — CID 140657329

IUPACsodium (2-oxido-2-oxo-1,2λ5-oxaphospholan-4-yl)methyl octadeca-2,4,6,8,10,12,14,16-octaynoate
SMILESCC#CC#CC#CC#CC#CC#CC#CC#CC(=O)OCC1COP(=O)([O-])C1.[Na+]
InChIInChI=1S/C22H11O5P.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(23)26-18-21-19-27-28(24,25)20-21;/h21H,18-20H2,1H3,(H,24,25);/q;+1/p-1
InChIKeyPFYACHPFDJIFOH-UHFFFAOYSA-M
MW408.28 g/mol
LogP-3.22
Rot. Bonds2

About sodium (2-oxido-2-oxo-1,2λ5-oxaphospholan-4-yl)methyl octadeca-2,4,6,8,10,12,14,16-octaynoate

sodium (2-oxido-2-oxo-1,2λ5-oxaphospholan-4-yl)methyl octadeca-2,4,6,8,10,12,14,16-octaynoate (PubChem CID 140657329) has the molecular formula C22H10NaO5P and a molecular weight of 408.28 g/mol. Its IUPAC name is sodium (2-oxido-2-oxo-1,2λ5-oxaphospholan-4-yl)methyl octadeca-2,4,6,8,10,12,14,16-octaynoate.

Molecular Properties

Compound Namesodium (2-oxido-2-oxo-1,2λ5-oxaphospholan-4-yl)methyl octadeca-2,4,6,8,10,12,14,16-octaynoate
PubChem CID140657329
Molecular FormulaC22H10NaO5P
Molecular Weight408.28 g/mol
Exact Mass408.02
IUPAC Namesodium (2-oxido-2-oxo-1,2λ5-oxaphospholan-4-yl)methyl octadeca-2,4,6,8,10,12,14,16-octaynoate
SMILESCC#CC#CC#CC#CC#CC#CC#CC#CC(=O)OCC1COP(=O)([O-])C1.[Na+]
InChIInChI=1S/C22H11O5P.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(23)26-18-21-19-27-28(24,25)20-21;/h21H,18-20H2,1H3,(H,24,25);/q;+1/p-1
InChIKeyPFYACHPFDJIFOH-UHFFFAOYSA-M
XLogP-3.22
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.28
LogP ≤ 5-3.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

[3-[(3R,4S)-4-methyl-3-(octadeca-2,4,6,8,10,12,14,16-octaynoyloxymethyl)oxolan-2-yl]-4-octadeca-2,4,6,8,10,12,14,16-octaynoyloxybutyl] octadeca-2,4,6,8,10,12,14,16-octaynoate;molecular hydrogen
CID 159426042
2,2-bis(docosa-2,4,6,8,10,12,14,16,18,20-decaynoyloxymethyl)butyl docosa-2,4,6,8,10,12,14,16,18,20-decaynoate
CID 59661748
(2-hydroxy-2-oxo-1,2λ5-oxaphospholan-4-yl)methyl carbonochloridate
CID 129043470
disodium;[(2R)-2-deca-2,4,6,8-tetraynoyloxy-3-pentadeca-2,4,6,8,10,12,14-heptaynoyloxypropyl] phosphate
CID 59521531
(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) docosa-2,4,6,8,10,12,14,16,18,20-decaynoate
CID 20590965
(9-acetyloxy-3,8,10-triethyl-8,10,11-trimethyl-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)methyl octadeca-2,4,6,8,10,12,14,16-octaynoate
CID 21026389
disodium;[(2R)-3-dodeca-2,4,6,8,10-pentaynoyloxy-2-pentadecanoyloxypropyl] phosphate
CID 59521982
N-methoxy-N-methyloctadeca-2,4,6,8,10,12,14,16-octaynamide
CID 162497244
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
cyclopropane;hexaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58-nonacosayne
CID 91199081
disodium;molecular hydrogen;[(2S)-3-octa-2,4,6-triynoyloxy-2-tetradecanoyloxypropyl] phosphate;sulfane
CID 162218539
disodium;[(2S)-3-deca-2,4,6,8-tetraynoyloxy-2-dodecanoyloxypropyl] phosphate;molecular hydrogen;sulfane
CID 160720334

Frequently Asked Questions

What is the IUPAC name of sodium (2-oxido-2-oxo-1,2λ5-oxaphospholan-4-yl)methyl octadeca-2,4,6,8,10,12,14,16-octaynoate?
The IUPAC name of sodium (2-oxido-2-oxo-1,2λ5-oxaphospholan-4-yl)methyl octadeca-2,4,6,8,10,12,14,16-octaynoate (CID 140657329) is sodium (2-oxido-2-oxo-1,2λ5-oxaphospholan-4-yl)methyl octadeca-2,4,6,8,10,12,14,16-octaynoate.
What is the SMILES notation for sodium (2-oxido-2-oxo-1,2λ5-oxaphospholan-4-yl)methyl octadeca-2,4,6,8,10,12,14,16-octaynoate?
The canonical SMILES for sodium (2-oxido-2-oxo-1,2λ5-oxaphospholan-4-yl)methyl octadeca-2,4,6,8,10,12,14,16-octaynoate is CC#CC#CC#CC#CC#CC#CC#CC#CC(=O)OCC1COP(=O)([O-])C1.[Na+].
What is the InChIKey of sodium (2-oxido-2-oxo-1,2λ5-oxaphospholan-4-yl)methyl octadeca-2,4,6,8,10,12,14,16-octaynoate?
The InChIKey is PFYACHPFDJIFOH-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H11O5P.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(23)26-18-21-19-27-28(24,25)20-21;/h21H,18-20H2,1H3,(H,24,25);/q;+1/p-1.
What are the key properties of sodium (2-oxido-2-oxo-1,2λ5-oxaphospholan-4-yl)methyl octadeca-2,4,6,8,10,12,14,16-octaynoate?
sodium (2-oxido-2-oxo-1,2λ5-oxaphospholan-4-yl)methyl octadeca-2,4,6,8,10,12,14,16-octaynoate has a molecular weight of 408.28 g/mol, XLogP of -3.22, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2-oxido-2-oxo-1,2λ5-oxaphospholan-4-yl)methyl octadeca-2,4,6,8,10,12,14,16-octaynoate is sourced from PubChem (CID 140657329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).