2-[(3S,6R)-6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]ethylphosphonic acid

C14H23O8P — CID 176556373

IUPAC2-[(3S,6R)-6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]ethylphosphonic acid
SMILESC=C/C(=C\C=C/C)O[C@H]1OC(CCP(=O)(O)O)[C@@H](O)C(O)C1O
InChIInChI=1S/C14H23O8P/c1-3-5-6-9(4-2)21-14-13(17)12(16)11(15)10(22-14)7-8-23(18,19)20/h3-6,10-17H,2,7-8H2,1H3,(H2,18,19,20)/b5-3-,9-6+/t10?,11-,12?,13?,14+/m1/s1
InChIKeyUYCJPZOYUZPPAT-QQXHCACLSA-N
MW350.30 g/mol
LogP0.02
Rot. Bonds7

About 2-[(3S,6R)-6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]ethylphosphonic acid

2-[(3S,6R)-6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]ethylphosphonic acid (PubChem CID 176556373) has the molecular formula C14H23O8P and a molecular weight of 350.30 g/mol. Its IUPAC name is 2-[(3S,6R)-6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]ethylphosphonic acid.

Molecular Properties

Compound Name2-[(3S,6R)-6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]ethylphosphonic acid
PubChem CID176556373
Molecular FormulaC14H23O8P
Molecular Weight350.30 g/mol
Exact Mass350.11
IUPAC Name2-[(3S,6R)-6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]ethylphosphonic acid
SMILESC=C/C(=C\C=C/C)O[C@H]1OC(CCP(=O)(O)O)[C@@H](O)C(O)C1O
InChIInChI=1S/C14H23O8P/c1-3-5-6-9(4-2)21-14-13(17)12(16)11(15)10(22-14)7-8-23(18,19)20/h3-6,10-17H,2,7-8H2,1H3,(H2,18,19,20)/b5-3-,9-6+/t10?,11-,12?,13?,14+/m1/s1
InChIKeyUYCJPZOYUZPPAT-QQXHCACLSA-N
XLogP0.02
TPSA136.68 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.30
LogP ≤ 50.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-[(2R,3S,4S,5S)-3,4,5-trihydroxy-6-[(2-methylpropan-2-yl)oxy]oxan-2-yl]ethylphosphonic acid
CID 170449213
2-[(3S,4S,6S)-6-(2-aminoethoxy)-3,4,5-trihydroxyoxan-2-yl]ethylphosphonic acid
CID 140910677
2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(2-methylpropyl)oxan-2-yl]ethylphosphonic acid
CID 168749628
2-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(6-methoxy-6-oxohexoxy)oxan-2-yl]ethylphosphonic acid
CID 66847720
CID 66847635
CID 66847635
2-[(3,4,5-trihydroxy-6-pentoxyoxan-2-yl)methyl]propanedioic acid;2-(3,4,5-trihydroxy-6-propoxyoxan-2-yl)ethylphosphonic acid;yttrium
CID 159279467
2-[(2R,3S,4S,5S,6R)-6-ethynyl-3,4,5-trihydroxyoxan-2-yl]ethylphosphonic acid
CID 166479180
propan-2-yloxy-[2-[(3S,6R)-3,4,5-trihydroxy-6-[(3E,5Z)-octa-3,5,7-trien-3-yl]oxyoxan-2-yl]ethyl]phosphinous acid
CID 176556234
2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[4-(propan-2-ylcarbamoylamino)phenoxy]oxan-2-yl]ethylphosphonic acid
CID 168749692
2-[(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]ethyl dihydrogen phosphate
CID 101430180
methyl (2E,4E)-5-[(2R,5S)-6-[[(2-cyanoacetyl)amino]methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-methylhepta-2,4,6-trienoate;2-methylpropane
CID 176556176
2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxyethanamine
CID 167017782

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,6R)-6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]ethylphosphonic acid?
The IUPAC name of 2-[(3S,6R)-6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]ethylphosphonic acid (CID 176556373) is 2-[(3S,6R)-6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]ethylphosphonic acid.
What is the SMILES notation for 2-[(3S,6R)-6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]ethylphosphonic acid?
The canonical SMILES for 2-[(3S,6R)-6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]ethylphosphonic acid is C=C/C(=C\C=C/C)O[C@H]1OC(CCP(=O)(O)O)[C@@H](O)C(O)C1O.
What is the InChIKey of 2-[(3S,6R)-6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]ethylphosphonic acid?
The InChIKey is UYCJPZOYUZPPAT-QQXHCACLSA-N. The full InChI is InChI=1S/C14H23O8P/c1-3-5-6-9(4-2)21-14-13(17)12(16)11(15)10(22-14)7-8-23(18,19)20/h3-6,10-17H,2,7-8H2,1H3,(H2,18,19,20)/b5-3-,9-6+/t10?,11-,12?,13?,14+/m1/s1.
What are the key properties of 2-[(3S,6R)-6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]ethylphosphonic acid?
2-[(3S,6R)-6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]ethylphosphonic acid has a molecular weight of 350.30 g/mol, XLogP of 0.02, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,6R)-6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]ethylphosphonic acid is sourced from PubChem (CID 176556373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).