[hydroxy(methoxy)phosphoryl] [(3R,6Z,10E,14E)-3,7,11,15,19-pentamethylicosa-6,10,14,18-tetraenyl] hydrogen phosphate

C26H48O7P2 — CID 155804591

IUPAC[hydroxy(methoxy)phosphoryl] [(3R,6Z,10E,14E)-3,7,11,15,19-pentamethylicosa-6,10,14,18-tetraenyl] hydrogen phosphate
SMILESCOP(=O)(O)OP(=O)(O)OCC[C@H](C)CC/C=C(/C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C26H48O7P2/c1-22(2)12-8-13-23(3)14-9-15-24(4)16-10-17-25(5)18-11-19-26(6)20-21-32-35(29,30)33-34(27,28)31-7/h12,14,16,18,26H,8-11,13,15,17,19-21H2,1-7H3,(H,27,28)(H,29,30)/b23-14+,24-16+,25-18-/t26-/m1/s1
InChIKeyGDOCHZBDTMOKKR-FEJNUDJDSA-N
MW534.61 g/mol
LogP8.82
Rot. Bonds19

About [hydroxy(methoxy)phosphoryl] [(3R,6Z,10E,14E)-3,7,11,15,19-pentamethylicosa-6,10,14,18-tetraenyl] hydrogen phosphate

[hydroxy(methoxy)phosphoryl] [(3R,6Z,10E,14E)-3,7,11,15,19-pentamethylicosa-6,10,14,18-tetraenyl] hydrogen phosphate (PubChem CID 155804591) has the molecular formula C26H48O7P2 and a molecular weight of 534.61 g/mol. Its IUPAC name is [hydroxy(methoxy)phosphoryl] [(3R,6Z,10E,14E)-3,7,11,15,19-pentamethylicosa-6,10,14,18-tetraenyl] hydrogen phosphate.

Molecular Properties

Compound Name[hydroxy(methoxy)phosphoryl] [(3R,6Z,10E,14E)-3,7,11,15,19-pentamethylicosa-6,10,14,18-tetraenyl] hydrogen phosphate
PubChem CID155804591
Molecular FormulaC26H48O7P2
Molecular Weight534.61 g/mol
Exact Mass534.29
IUPAC Name[hydroxy(methoxy)phosphoryl] [(3R,6Z,10E,14E)-3,7,11,15,19-pentamethylicosa-6,10,14,18-tetraenyl] hydrogen phosphate
SMILESCOP(=O)(O)OP(=O)(O)OCC[C@H](C)CC/C=C(/C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C26H48O7P2/c1-22(2)12-8-13-23(3)14-9-15-24(4)16-10-17-25(5)18-11-19-26(6)20-21-32-35(29,30)33-34(27,28)31-7/h12,14,16,18,26H,8-11,13,15,17,19-21H2,1-7H3,(H,27,28)(H,29,30)/b23-14+,24-16+,25-18-/t26-/m1/s1
InChIKeyGDOCHZBDTMOKKR-FEJNUDJDSA-N
XLogP8.82
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.61
LogP ≤ 58.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 [hydroxy(methoxy)phosphoryl] [(3R,6Z,10E,14E)-3,7,11,15,19-pentamethylicosa-6,10,14,18-tetraenyl] hydrogen phosphate?
The IUPAC name of [hydroxy(methoxy)phosphoryl] [(3R,6Z,10E,14E)-3,7,11,15,19-pentamethylicosa-6,10,14,18-tetraenyl] hydrogen phosphate (CID 155804591) is [hydroxy(methoxy)phosphoryl] [(3R,6Z,10E,14E)-3,7,11,15,19-pentamethylicosa-6,10,14,18-tetraenyl] hydrogen phosphate.
What is the SMILES notation for [hydroxy(methoxy)phosphoryl] [(3R,6Z,10E,14E)-3,7,11,15,19-pentamethylicosa-6,10,14,18-tetraenyl] hydrogen phosphate?
The canonical SMILES for [hydroxy(methoxy)phosphoryl] [(3R,6Z,10E,14E)-3,7,11,15,19-pentamethylicosa-6,10,14,18-tetraenyl] hydrogen phosphate is COP(=O)(O)OP(=O)(O)OCC[C@H](C)CC/C=C(/C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C.
What is the InChIKey of [hydroxy(methoxy)phosphoryl] [(3R,6Z,10E,14E)-3,7,11,15,19-pentamethylicosa-6,10,14,18-tetraenyl] hydrogen phosphate?
The InChIKey is GDOCHZBDTMOKKR-FEJNUDJDSA-N. The full InChI is InChI=1S/C26H48O7P2/c1-22(2)12-8-13-23(3)14-9-15-24(4)16-10-17-25(5)18-11-19-26(6)20-21-32-35(29,30)33-34(27,28)31-7/h12,14,16,18,26H,8-11,13,15,17,19-21H2,1-7H3,(H,27,28)(H,29,30)/b23-14+,24-16+,25-18-/t26-/m1/s1.
What are the key properties of [hydroxy(methoxy)phosphoryl] [(3R,6Z,10E,14E)-3,7,11,15,19-pentamethylicosa-6,10,14,18-tetraenyl] hydrogen phosphate?
[hydroxy(methoxy)phosphoryl] [(3R,6Z,10E,14E)-3,7,11,15,19-pentamethylicosa-6,10,14,18-tetraenyl] hydrogen phosphate has a molecular weight of 534.61 g/mol, XLogP of 8.82, 19 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [hydroxy(methoxy)phosphoryl] [(3R,6Z,10E,14E)-3,7,11,15,19-pentamethylicosa-6,10,14,18-tetraenyl] hydrogen phosphate is sourced from PubChem (CID 155804591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).