phosphonatooxy-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylphosphinate

C15H25O6P2S-3 — CID 23420293

IUPACphosphonatooxy-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylphosphinate
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CSP(=O)([O-])OP(=O)([O-])[O-]
InChIInChI=1S/C15H28O6P2S/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-24-23(19,20)21-22(16,17)18/h7,9,11H,5-6,8,10,12H2,1-4H3,(H,19,20)(H2,16,17,18)/p-3/b14-9+,15-11+
InChIKeyMYMLCRQRXFRQGP-YFVJMOTDSA-K
MW395.37 g/mol
LogP3.45
Rot. Bonds11

About phosphonatooxy-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylphosphinate

phosphonatooxy-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylphosphinate (PubChem CID 23420293) has the molecular formula C15H25O6P2S-3 and a molecular weight of 395.37 g/mol. Its IUPAC name is phosphonatooxy-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylphosphinate.

Molecular Properties

Compound Namephosphonatooxy-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylphosphinate
PubChem CID23420293
Molecular FormulaC15H25O6P2S-3
Molecular Weight395.37 g/mol
Exact Mass395.09
IUPAC Namephosphonatooxy-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylphosphinate
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CSP(=O)([O-])OP(=O)([O-])[O-]
InChIInChI=1S/C15H28O6P2S/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-24-23(19,20)21-22(16,17)18/h7,9,11H,5-6,8,10,12H2,1-4H3,(H,19,20)(H2,16,17,18)/p-3/b14-9+,15-11+
InChIKeyMYMLCRQRXFRQGP-YFVJMOTDSA-K
XLogP3.45
TPSA112.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.37
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

phosphonooxy-[(2E,6Z,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanylphosphinic acid
CID 163410076
triazanium;[(3E)-4,8-dimethylnona-3,7-dienyl]-phosphonatooxyphosphinate
CID 11222230
[oxido-[(2Z,6Z,10Z,14Z,18Z,22Z,26E,30E,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaenoxy]phosphoryl] phosphate
CID 134692049
[oxido-[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaenoxy]phosphoryl] phosphate
CID 25245563
[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaenyl] phosphate
CID 25245635
[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaenyl] phosphate
CID 146014787
disodium;[(2Z,6Z)-3,7,11-trimethyldodeca-2,6,10-trienyl] phosphate
CID 11791843
2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene;phosphono dihydrogen phosphate
CID 173057958
dilithium;[(2E)-3,7-dimethylocta-2,6-dienyl] phosphate
CID 155290577
(6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene;phosphoric acid
CID 174586289
disodium;[(2Z,6Z,10Z,14Z,19E,23Z,27Z,31E,35E,39E)-3,7,11,15,20,24,28,32,36,40,44-undecamethylpentatetraconta-2,6,10,14,19,23,27,31,35,39,43-undecaenyl] phosphate
CID 10509982
[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] dihydrogen phosphate
CID 10357552

Frequently Asked Questions

What is the IUPAC name of phosphonatooxy-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylphosphinate?
The IUPAC name of phosphonatooxy-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylphosphinate (CID 23420293) is phosphonatooxy-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylphosphinate.
What is the SMILES notation for phosphonatooxy-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylphosphinate?
The canonical SMILES for phosphonatooxy-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylphosphinate is CC(C)=CCC/C(C)=C/CC/C(C)=C/CSP(=O)([O-])OP(=O)([O-])[O-].
What is the InChIKey of phosphonatooxy-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylphosphinate?
The InChIKey is MYMLCRQRXFRQGP-YFVJMOTDSA-K. The full InChI is InChI=1S/C15H28O6P2S/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-24-23(19,20)21-22(16,17)18/h7,9,11H,5-6,8,10,12H2,1-4H3,(H,19,20)(H2,16,17,18)/p-3/b14-9+,15-11+.
What are the key properties of phosphonatooxy-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylphosphinate?
phosphonatooxy-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylphosphinate has a molecular weight of 395.37 g/mol, XLogP of 3.45, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for phosphonatooxy-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylphosphinate is sourced from PubChem (CID 23420293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).