[hydroxy(oxido)phosphinothioyl] 3,7,11-trimethyldodeca-2,6,10-trienyl phosphate

C15H26O6P2S-2 — CID 56947069

IUPAC[hydroxy(oxido)phosphinothioyl] 3,7,11-trimethyldodeca-2,6,10-trienyl phosphate
SMILESCC(C)=CCCC(C)=CCCC(C)=CCOP(=O)([O-])OP([O-])(O)=S
InChIInChI=1S/C15H28O6P2S/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-20-22(16,17)21-23(18,19)24/h7,9,11H,5-6,8,10,12H2,1-4H3,(H,16,17)(H2,18,19,24)/p-2
InChIKeyDRADWUUFBCYMDM-UHFFFAOYSA-L
MW396.38 g/mol
LogP3.48
Rot. Bonds11

About [hydroxy(oxido)phosphinothioyl] 3,7,11-trimethyldodeca-2,6,10-trienyl phosphate

[hydroxy(oxido)phosphinothioyl] 3,7,11-trimethyldodeca-2,6,10-trienyl phosphate (PubChem CID 56947069) has the molecular formula C15H26O6P2S-2 and a molecular weight of 396.38 g/mol. Its IUPAC name is [hydroxy(oxido)phosphinothioyl] 3,7,11-trimethyldodeca-2,6,10-trienyl phosphate.

Molecular Properties

Compound Name[hydroxy(oxido)phosphinothioyl] 3,7,11-trimethyldodeca-2,6,10-trienyl phosphate
PubChem CID56947069
Molecular FormulaC15H26O6P2S-2
Molecular Weight396.38 g/mol
Exact Mass396.09
IUPAC Name[hydroxy(oxido)phosphinothioyl] 3,7,11-trimethyldodeca-2,6,10-trienyl phosphate
SMILESCC(C)=CCCC(C)=CCCC(C)=CCOP(=O)([O-])OP([O-])(O)=S
InChIInChI=1S/C15H28O6P2S/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-20-22(16,17)21-23(18,19)24/h7,9,11H,5-6,8,10,12H2,1-4H3,(H,16,17)(H2,18,19,24)/p-2
InChIKeyDRADWUUFBCYMDM-UHFFFAOYSA-L
XLogP3.48
TPSA101.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.38
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[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
[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
[(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
[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] dihydrogen phosphate
CID 10357552
[(2E)-3,7-dimethylocta-2,6-dienyl] dihydrogen phosphate;3,7,11-trimethyldodeca-2,6,10-trienyl dihydrogen phosphate
CID 174760400
[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,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-undecaenyl] dihydrogen phosphate
CID 11388871
dilithium;[(2E)-3,7-dimethylocta-2,6-dienyl] phosphate
CID 155290577
bis[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaenoxy]phosphoryl bis[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaenyl] phosphate
CID 118025714
tris[(2Z,6Z,10Z)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] phosphate
CID 122511254
phosphono [(2Z)-3,7,11-trimethyldodeca-2,6,10-trienyl] hydrogen phosphate
CID 141397714

Frequently Asked Questions

What is the IUPAC name of [hydroxy(oxido)phosphinothioyl] 3,7,11-trimethyldodeca-2,6,10-trienyl phosphate?
The IUPAC name of [hydroxy(oxido)phosphinothioyl] 3,7,11-trimethyldodeca-2,6,10-trienyl phosphate (CID 56947069) is [hydroxy(oxido)phosphinothioyl] 3,7,11-trimethyldodeca-2,6,10-trienyl phosphate.
What is the SMILES notation for [hydroxy(oxido)phosphinothioyl] 3,7,11-trimethyldodeca-2,6,10-trienyl phosphate?
The canonical SMILES for [hydroxy(oxido)phosphinothioyl] 3,7,11-trimethyldodeca-2,6,10-trienyl phosphate is CC(C)=CCCC(C)=CCCC(C)=CCOP(=O)([O-])OP([O-])(O)=S.
What is the InChIKey of [hydroxy(oxido)phosphinothioyl] 3,7,11-trimethyldodeca-2,6,10-trienyl phosphate?
The InChIKey is DRADWUUFBCYMDM-UHFFFAOYSA-L. The full InChI is InChI=1S/C15H28O6P2S/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-20-22(16,17)21-23(18,19)24/h7,9,11H,5-6,8,10,12H2,1-4H3,(H,16,17)(H2,18,19,24)/p-2.
What are the key properties of [hydroxy(oxido)phosphinothioyl] 3,7,11-trimethyldodeca-2,6,10-trienyl phosphate?
[hydroxy(oxido)phosphinothioyl] 3,7,11-trimethyldodeca-2,6,10-trienyl phosphate has a molecular weight of 396.38 g/mol, XLogP of 3.48, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [hydroxy(oxido)phosphinothioyl] 3,7,11-trimethyldodeca-2,6,10-trienyl phosphate is sourced from PubChem (CID 56947069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).