[hydroxy-[hydroxy-[(E)-4-hydroxy-3-methylbut-2-enoxy]phosphoryl]oxyphosphoryl] propan-2-yl hydrogen phosphate

C8H19O11P3 — CID 50914907

IUPAC[hydroxy-[hydroxy-[(E)-4-hydroxy-3-methylbut-2-enoxy]phosphoryl]oxyphosphoryl] propan-2-yl hydrogen phosphate
SMILESC/C(=C\COP(=O)(O)OP(=O)(O)OP(=O)(O)OC(C)C)CO
InChIInChI=1S/C8H19O11P3/c1-7(2)17-21(12,13)19-22(14,15)18-20(10,11)16-5-4-8(3)6-9/h4,7,9H,5-6H2,1-3H3,(H,10,11)(H,12,13)(H,14,15)/b8-4+
InChIKeyOCBFYBTYMVZCQH-XBXARRHUSA-N
MW384.15 g/mol
LogP1.70
Rot. Bonds10

About [hydroxy-[hydroxy-[(E)-4-hydroxy-3-methylbut-2-enoxy]phosphoryl]oxyphosphoryl] propan-2-yl hydrogen phosphate

[hydroxy-[hydroxy-[(E)-4-hydroxy-3-methylbut-2-enoxy]phosphoryl]oxyphosphoryl] propan-2-yl hydrogen phosphate (PubChem CID 50914907) has the molecular formula C8H19O11P3 and a molecular weight of 384.15 g/mol. Its IUPAC name is [hydroxy-[hydroxy-[(E)-4-hydroxy-3-methylbut-2-enoxy]phosphoryl]oxyphosphoryl] propan-2-yl hydrogen phosphate.

Molecular Properties

Compound Name[hydroxy-[hydroxy-[(E)-4-hydroxy-3-methylbut-2-enoxy]phosphoryl]oxyphosphoryl] propan-2-yl hydrogen phosphate
PubChem CID50914907
Molecular FormulaC8H19O11P3
Molecular Weight384.15 g/mol
Exact Mass384.01
IUPAC Name[hydroxy-[hydroxy-[(E)-4-hydroxy-3-methylbut-2-enoxy]phosphoryl]oxyphosphoryl] propan-2-yl hydrogen phosphate
SMILESC/C(=C\COP(=O)(O)OP(=O)(O)OP(=O)(O)OC(C)C)CO
InChIInChI=1S/C8H19O11P3/c1-7(2)17-21(12,13)19-22(14,15)18-20(10,11)16-5-4-8(3)6-9/h4,7,9H,5-6H2,1-3H3,(H,10,11)(H,12,13)(H,14,15)/b8-4+
InChIKeyOCBFYBTYMVZCQH-XBXARRHUSA-N
XLogP1.70
TPSA169.05 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.15
LogP ≤ 51.70
H-Bond Donors ≤ 54
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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Related Compounds

[hydroxy(phosphonooxy)phosphoryl] propan-2-yl hydrogen phosphate
CID 59471512
[(E)-3-methyl-4-sulfanylbut-2-enyl] phosphono hydrogen phosphate
CID 70680577
3-methylhex-2-enyl phosphono hydrogen phosphate
CID 54044887
tetrasodium;[[[(E)-4-hydroxy-3-methylbut-2-enoxy]-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
CID 10181081
3-methylbut-2-enyl phosphono hydrogen phosphate;phosphono dihydrogen phosphate
CID 87590425
tert-butyl [hydroxy-[hydroxy(propan-2-yloxy)phosphoryl]oxyphosphoryl] hydrogen phosphate
CID 129302859
ethane;[hydroxy(phosphonooxy)phosphoryl] propan-2-yl hydrogen phosphate;methane;phosphono propan-2-yl hydrogen phosphate;propan-2-yl dihydrogen phosphate
CID 161098585
phosphono [(Z,7R)-3,7,11-trimethyldodec-2-enyl] hydrogen phosphate
CID 129412288
phosphono [(2Z,6Z)-3,7,11-trimethyldodeca-2,6,10-trienyl] hydrogen phosphate
CID 11132720
phosphono [(2Z)-3,7,11-trimethyldodeca-2,6,10-trienyl] hydrogen phosphate
CID 141397714
[(E)-6-methoxy-3-methylhex-2-enyl] phosphono hydrogen phosphate
CID 15765318
[(2E,6Z,10E,14E,18E,22Z,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenyl] phosphono hydrogen phosphate
CID 11320104

Frequently Asked Questions

What is the IUPAC name of [hydroxy-[hydroxy-[(E)-4-hydroxy-3-methylbut-2-enoxy]phosphoryl]oxyphosphoryl] propan-2-yl hydrogen phosphate?
The IUPAC name of [hydroxy-[hydroxy-[(E)-4-hydroxy-3-methylbut-2-enoxy]phosphoryl]oxyphosphoryl] propan-2-yl hydrogen phosphate (CID 50914907) is [hydroxy-[hydroxy-[(E)-4-hydroxy-3-methylbut-2-enoxy]phosphoryl]oxyphosphoryl] propan-2-yl hydrogen phosphate.
What is the SMILES notation for [hydroxy-[hydroxy-[(E)-4-hydroxy-3-methylbut-2-enoxy]phosphoryl]oxyphosphoryl] propan-2-yl hydrogen phosphate?
The canonical SMILES for [hydroxy-[hydroxy-[(E)-4-hydroxy-3-methylbut-2-enoxy]phosphoryl]oxyphosphoryl] propan-2-yl hydrogen phosphate is C/C(=C\COP(=O)(O)OP(=O)(O)OP(=O)(O)OC(C)C)CO.
What is the InChIKey of [hydroxy-[hydroxy-[(E)-4-hydroxy-3-methylbut-2-enoxy]phosphoryl]oxyphosphoryl] propan-2-yl hydrogen phosphate?
The InChIKey is OCBFYBTYMVZCQH-XBXARRHUSA-N. The full InChI is InChI=1S/C8H19O11P3/c1-7(2)17-21(12,13)19-22(14,15)18-20(10,11)16-5-4-8(3)6-9/h4,7,9H,5-6H2,1-3H3,(H,10,11)(H,12,13)(H,14,15)/b8-4+.
What are the key properties of [hydroxy-[hydroxy-[(E)-4-hydroxy-3-methylbut-2-enoxy]phosphoryl]oxyphosphoryl] propan-2-yl hydrogen phosphate?
[hydroxy-[hydroxy-[(E)-4-hydroxy-3-methylbut-2-enoxy]phosphoryl]oxyphosphoryl] propan-2-yl hydrogen phosphate has a molecular weight of 384.15 g/mol, XLogP of 1.70, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [hydroxy-[hydroxy-[(E)-4-hydroxy-3-methylbut-2-enoxy]phosphoryl]oxyphosphoryl] propan-2-yl hydrogen phosphate is sourced from PubChem (CID 50914907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).