[[(2R,3S)-2-(fluoromethyl)-3-hydroxy-2-methoxyhex-5-enoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate

C8H18FO12P3 — CID 134366243

IUPAC[[(2R,3S)-2-(fluoromethyl)-3-hydroxy-2-methoxyhex-5-enoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESC=CC[C@H](O)[C@@](CF)(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)OC
InChIInChI=1S/C8H18FO12P3/c1-3-4-7(10)8(5-9,18-2)6-19-23(14,15)21-24(16,17)20-22(11,12)13/h3,7,10H,1,4-6H2,2H3,(H,14,15)(H,16,17)(H2,11,12,13)/t7-,8+/m0/s1
InChIKeyHROROZWHFMKMRU-JGVFFNPUSA-N
MW418.14 g/mol
LogP0.62
Rot. Bonds12

About [[(2R,3S)-2-(fluoromethyl)-3-hydroxy-2-methoxyhex-5-enoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2R,3S)-2-(fluoromethyl)-3-hydroxy-2-methoxyhex-5-enoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 134366243) has the molecular formula C8H18FO12P3 and a molecular weight of 418.14 g/mol. Its IUPAC name is [[(2R,3S)-2-(fluoromethyl)-3-hydroxy-2-methoxyhex-5-enoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[[(2R,3S)-2-(fluoromethyl)-3-hydroxy-2-methoxyhex-5-enoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate
PubChem CID134366243
Molecular FormulaC8H18FO12P3
Molecular Weight418.14 g/mol
Exact Mass418.00
IUPAC Name[[(2R,3S)-2-(fluoromethyl)-3-hydroxy-2-methoxyhex-5-enoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESC=CC[C@H](O)[C@@](CF)(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)OC
InChIInChI=1S/C8H18FO12P3/c1-3-4-7(10)8(5-9,18-2)6-19-23(14,15)21-24(16,17)20-22(11,12)13/h3,7,10H,1,4-6H2,2H3,(H,14,15)(H,16,17)(H2,11,12,13)/t7-,8+/m0/s1
InChIKeyHROROZWHFMKMRU-JGVFFNPUSA-N
XLogP0.62
TPSA189.28 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.14
LogP ≤ 50.62
H-Bond Donors ≤ 55
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 [[(2R,3S)-2-(fluoromethyl)-3-hydroxy-2-methoxyhex-5-enoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [[(2R,3S)-2-(fluoromethyl)-3-hydroxy-2-methoxyhex-5-enoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 134366243) is [[(2R,3S)-2-(fluoromethyl)-3-hydroxy-2-methoxyhex-5-enoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for [[(2R,3S)-2-(fluoromethyl)-3-hydroxy-2-methoxyhex-5-enoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [[(2R,3S)-2-(fluoromethyl)-3-hydroxy-2-methoxyhex-5-enoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate is C=CC[C@H](O)[C@@](CF)(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)OC.
What is the InChIKey of [[(2R,3S)-2-(fluoromethyl)-3-hydroxy-2-methoxyhex-5-enoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate?
The InChIKey is HROROZWHFMKMRU-JGVFFNPUSA-N. The full InChI is InChI=1S/C8H18FO12P3/c1-3-4-7(10)8(5-9,18-2)6-19-23(14,15)21-24(16,17)20-22(11,12)13/h3,7,10H,1,4-6H2,2H3,(H,14,15)(H,16,17)(H2,11,12,13)/t7-,8+/m0/s1.
What are the key properties of [[(2R,3S)-2-(fluoromethyl)-3-hydroxy-2-methoxyhex-5-enoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate?
[[(2R,3S)-2-(fluoromethyl)-3-hydroxy-2-methoxyhex-5-enoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 418.14 g/mol, XLogP of 0.62, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,3S)-2-(fluoromethyl)-3-hydroxy-2-methoxyhex-5-enoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 134366243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).