[[(2E,6E,10E)-12-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienoxy]-oxidophosphoryl] phosphate

C15H25O8P2-3 — CID 86583470

IUPAC[[(2E,6E,10E)-12-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienoxy]-oxidophosphoryl] phosphate
SMILESC/C(=C\CC/C(C)=C/CC/C(C)=C/COP(=O)([O-])OP(=O)([O-])[O-])CO
InChIInChI=1S/C15H28O8P2/c1-13(7-5-9-15(3)12-16)6-4-8-14(2)10-11-22-25(20,21)23-24(17,18)19/h6,9-10,16H,4-5,7-8,11-12H2,1-3H3,(H,20,21)(H2,17,18,19)/p-3/b13-6+,14-10+,15-9+
InChIKeySYIRLGLBHJFFBK-RDUMTQBOSA-K
MW395.31 g/mol
LogP1.71
Rot. Bonds12

About [[(2E,6E,10E)-12-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienoxy]-oxidophosphoryl] phosphate

[[(2E,6E,10E)-12-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienoxy]-oxidophosphoryl] phosphate (PubChem CID 86583470) has the molecular formula C15H25O8P2-3 and a molecular weight of 395.31 g/mol. Its IUPAC name is [[(2E,6E,10E)-12-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienoxy]-oxidophosphoryl] phosphate.

Molecular Properties

Compound Name[[(2E,6E,10E)-12-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienoxy]-oxidophosphoryl] phosphate
PubChem CID86583470
Molecular FormulaC15H25O8P2-3
Molecular Weight395.31 g/mol
Exact Mass395.10
IUPAC Name[[(2E,6E,10E)-12-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienoxy]-oxidophosphoryl] phosphate
SMILESC/C(=C\CC/C(C)=C/CC/C(C)=C/COP(=O)([O-])OP(=O)([O-])[O-])CO
InChIInChI=1S/C15H28O8P2/c1-13(7-5-9-15(3)12-16)6-4-8-14(2)10-11-22-25(20,21)23-24(17,18)19/h6,9-10,16H,4-5,7-8,11-12H2,1-3H3,(H,20,21)(H2,17,18,19)/p-3/b13-6+,14-10+,15-9+
InChIKeySYIRLGLBHJFFBK-RDUMTQBOSA-K
XLogP1.71
TPSA142.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.31
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[(2E,6E,10E)-12-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienoxy]-oxidophosphoryl] phosphate?
The IUPAC name of [[(2E,6E,10E)-12-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienoxy]-oxidophosphoryl] phosphate (CID 86583470) is [[(2E,6E,10E)-12-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienoxy]-oxidophosphoryl] phosphate.
What is the SMILES notation for [[(2E,6E,10E)-12-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienoxy]-oxidophosphoryl] phosphate?
The canonical SMILES for [[(2E,6E,10E)-12-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienoxy]-oxidophosphoryl] phosphate is C/C(=C\CC/C(C)=C/CC/C(C)=C/COP(=O)([O-])OP(=O)([O-])[O-])CO.
What is the InChIKey of [[(2E,6E,10E)-12-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienoxy]-oxidophosphoryl] phosphate?
The InChIKey is SYIRLGLBHJFFBK-RDUMTQBOSA-K. The full InChI is InChI=1S/C15H28O8P2/c1-13(7-5-9-15(3)12-16)6-4-8-14(2)10-11-22-25(20,21)23-24(17,18)19/h6,9-10,16H,4-5,7-8,11-12H2,1-3H3,(H,20,21)(H2,17,18,19)/p-3/b13-6+,14-10+,15-9+.
What are the key properties of [[(2E,6E,10E)-12-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienoxy]-oxidophosphoryl] phosphate?
[[(2E,6E,10E)-12-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienoxy]-oxidophosphoryl] phosphate has a molecular weight of 395.31 g/mol, XLogP of 1.71, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2E,6E,10E)-12-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienoxy]-oxidophosphoryl] phosphate is sourced from PubChem (CID 86583470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).