[(5S)-3,4,5-trihydroxy-2-oxohept-6-enyl] phosphate

C7H11O8P-2 — CID 135070166

IUPAC[(5S)-3,4,5-trihydroxy-2-oxohept-6-enyl] phosphate
SMILESC=C[C@H](O)C(O)C(O)C(=O)COP(=O)([O-])[O-]
InChIInChI=1S/C7H13O8P/c1-2-4(8)6(10)7(11)5(9)3-15-16(12,13)14/h2,4,6-8,10-11H,1,3H2,(H2,12,13,14)/p-2/t4-,6?,7?/m0/s1
InChIKeyGCOILUGSBNVPEV-ISGODVSSSA-L
MW254.13 g/mol
LogP-3.33
Rot. Bonds7

About [(5S)-3,4,5-trihydroxy-2-oxohept-6-enyl] phosphate

[(5S)-3,4,5-trihydroxy-2-oxohept-6-enyl] phosphate (PubChem CID 135070166) has the molecular formula C7H11O8P-2 and a molecular weight of 254.13 g/mol. Its IUPAC name is [(5S)-3,4,5-trihydroxy-2-oxohept-6-enyl] phosphate.

Molecular Properties

Compound Name[(5S)-3,4,5-trihydroxy-2-oxohept-6-enyl] phosphate
PubChem CID135070166
Molecular FormulaC7H11O8P-2
Molecular Weight254.13 g/mol
Exact Mass254.02
IUPAC Name[(5S)-3,4,5-trihydroxy-2-oxohept-6-enyl] phosphate
SMILESC=C[C@H](O)C(O)C(O)C(=O)COP(=O)([O-])[O-]
InChIInChI=1S/C7H13O8P/c1-2-4(8)6(10)7(11)5(9)3-15-16(12,13)14/h2,4,6-8,10-11H,1,3H2,(H2,12,13,14)/p-2/t4-,6?,7?/m0/s1
InChIKeyGCOILUGSBNVPEV-ISGODVSSSA-L
XLogP-3.33
TPSA150.18 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.13
LogP ≤ 5-3.33
H-Bond Donors ≤ 53
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

[(3R,4R,5R)-3,4,5-trihydroxy-2-oxohexyl] phosphate
CID 25245598
disodium;(3,4,5,6-tetrahydroxy-2-oxohexyl) phosphate
CID 164512399
tetrasodium;[(2R,3R,4S)-2,3,4-trihydroxy-5-oxo-6-phosphonatooxyhexyl] phosphate;hydrate
CID 146014410
[(3S,4R,5R,6R)-3,4,5,6,7-pentahydroxy-2-oxoheptyl] phosphate
CID 134820516
[(5R)-6-chloro-3,4,5-trihydroxy-2-oxohexyl] phosphate
CID 135056618
[(3R,4S)-3,4,5-trihydroxy-2-oxo-6-sulfanylidenehexyl] dihydrogen phosphate
CID 87930759
[(2R,3S,4S)-2,3,4,6-tetrahydroxy-5-oxohexyl] phosphate
CID 23615358
sodium;hydride;[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl] dihydrogen phosphate
CID 173292543
dipotassium;[(2R,3R,4S)-2,3,4,6-tetrahydroxy-5-oxohexyl] phosphate
CID 91872652
[(3R,4S,5R)-3,4-dihydroxy-2-oxo-5-(phenylmethoxycarbonylamino)hexyl] phosphate
CID 135057897
azane;platinum(2+);[(2R,3R,4S)-2,3,4,6-tetrahydroxy-5-oxohexyl] phosphate
CID 173440071
(2S)-2-hydroxypropanal;[(3R,4R,5S)-3,4,5-trihydroxy-2-oxohexyl] dihydrogen phosphate
CID 157152928

Frequently Asked Questions

What is the IUPAC name of [(5S)-3,4,5-trihydroxy-2-oxohept-6-enyl] phosphate?
The IUPAC name of [(5S)-3,4,5-trihydroxy-2-oxohept-6-enyl] phosphate (CID 135070166) is [(5S)-3,4,5-trihydroxy-2-oxohept-6-enyl] phosphate.
What is the SMILES notation for [(5S)-3,4,5-trihydroxy-2-oxohept-6-enyl] phosphate?
The canonical SMILES for [(5S)-3,4,5-trihydroxy-2-oxohept-6-enyl] phosphate is C=C[C@H](O)C(O)C(O)C(=O)COP(=O)([O-])[O-].
What is the InChIKey of [(5S)-3,4,5-trihydroxy-2-oxohept-6-enyl] phosphate?
The InChIKey is GCOILUGSBNVPEV-ISGODVSSSA-L. The full InChI is InChI=1S/C7H13O8P/c1-2-4(8)6(10)7(11)5(9)3-15-16(12,13)14/h2,4,6-8,10-11H,1,3H2,(H2,12,13,14)/p-2/t4-,6?,7?/m0/s1.
What are the key properties of [(5S)-3,4,5-trihydroxy-2-oxohept-6-enyl] phosphate?
[(5S)-3,4,5-trihydroxy-2-oxohept-6-enyl] phosphate has a molecular weight of 254.13 g/mol, XLogP of -3.33, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-3,4,5-trihydroxy-2-oxohept-6-enyl] phosphate is sourced from PubChem (CID 135070166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).