[(E)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enyl] phosphono hydrogen phosphate

C11H22O13P2 — CID 56949697

IUPAC[(E)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enyl] phosphono hydrogen phosphate
SMILESC/C(=C\COP(=O)(O)OP(=O)(O)O)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C11H22O13P2/c1-6(2-3-22-26(19,20)24-25(16,17)18)5-21-11-10(15)9(14)8(13)7(4-12)23-11/h2,7-15H,3-5H2,1H3,(H,19,20)(H2,16,17,18)/b6-2+/t7-,8-,9+,10-,11-/m1/s1
InChIKeyIQWLQHBLPMHJEB-ZCIPGPJXSA-N
MW424.23 g/mol
LogP-2.02
Rot. Bonds9

About [(E)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enyl] phosphono hydrogen phosphate

[(E)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enyl] phosphono hydrogen phosphate (PubChem CID 56949697) has the molecular formula C11H22O13P2 and a molecular weight of 424.23 g/mol. Its IUPAC name is [(E)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enyl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[(E)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enyl] phosphono hydrogen phosphate
PubChem CID56949697
Molecular FormulaC11H22O13P2
Molecular Weight424.23 g/mol
Exact Mass424.05
IUPAC Name[(E)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enyl] phosphono hydrogen phosphate
SMILESC/C(=C\COP(=O)(O)OP(=O)(O)O)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C11H22O13P2/c1-6(2-3-22-26(19,20)24-25(16,17)18)5-21-11-10(15)9(14)8(13)7(4-12)23-11/h2,7-15H,3-5H2,1H3,(H,19,20)(H2,16,17,18)/b6-2+/t7-,8-,9+,10-,11-/m1/s1
InChIKeyIQWLQHBLPMHJEB-ZCIPGPJXSA-N
XLogP-2.02
TPSA212.67 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.23
LogP ≤ 5-2.02
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

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 [(E)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enyl] phosphono hydrogen phosphate?
The IUPAC name of [(E)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enyl] phosphono hydrogen phosphate (CID 56949697) is [(E)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enyl] phosphono hydrogen phosphate.
What is the SMILES notation for [(E)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enyl] phosphono hydrogen phosphate?
The canonical SMILES for [(E)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enyl] phosphono hydrogen phosphate is C/C(=C\COP(=O)(O)OP(=O)(O)O)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of [(E)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enyl] phosphono hydrogen phosphate?
The InChIKey is IQWLQHBLPMHJEB-ZCIPGPJXSA-N. The full InChI is InChI=1S/C11H22O13P2/c1-6(2-3-22-26(19,20)24-25(16,17)18)5-21-11-10(15)9(14)8(13)7(4-12)23-11/h2,7-15H,3-5H2,1H3,(H,19,20)(H2,16,17,18)/b6-2+/t7-,8-,9+,10-,11-/m1/s1.
What are the key properties of [(E)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enyl] phosphono hydrogen phosphate?
[(E)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enyl] phosphono hydrogen phosphate has a molecular weight of 424.23 g/mol, XLogP of -2.02, 9 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enyl] phosphono hydrogen phosphate is sourced from PubChem (CID 56949697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).