(2E,4E,6E,8E,10E,12E,14E)-16-oxo-16-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadeca-2,4,6,8,10,12,14-heptaenoic acid

C22H26O9 — CID 100956919

IUPAC(2E,4E,6E,8E,10E,12E,14E)-16-oxo-16-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadeca-2,4,6,8,10,12,14-heptaenoic acid
SMILESO=C(O)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C22H26O9/c23-15-16-19(27)20(28)21(29)22(30-16)31-18(26)14-12-10-8-6-4-2-1-3-5-7-9-11-13-17(24)25/h1-14,16,19-23,27-29H,15H2,(H,24,25)/b2-1+,5-3+,6-4+,9-7+,10-8+,13-11+,14-12+/t16-,19-,20+,21-,22+/m1/s1
InChIKeyCAQFFFVKIWJMFU-VLKFUWSTSA-N
MW434.44 g/mol
LogP0.31
Rot. Bonds10

About (2E,4E,6E,8E,10E,12E,14E)-16-oxo-16-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadeca-2,4,6,8,10,12,14-heptaenoic acid

(2E,4E,6E,8E,10E,12E,14E)-16-oxo-16-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadeca-2,4,6,8,10,12,14-heptaenoic acid (PubChem CID 100956919) has the molecular formula C22H26O9 and a molecular weight of 434.44 g/mol. Its IUPAC name is (2E,4E,6E,8E,10E,12E,14E)-16-oxo-16-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadeca-2,4,6,8,10,12,14-heptaenoic acid.

Molecular Properties

Compound Name(2E,4E,6E,8E,10E,12E,14E)-16-oxo-16-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadeca-2,4,6,8,10,12,14-heptaenoic acid
PubChem CID100956919
Molecular FormulaC22H26O9
Molecular Weight434.44 g/mol
Exact Mass434.16
IUPAC Name(2E,4E,6E,8E,10E,12E,14E)-16-oxo-16-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadeca-2,4,6,8,10,12,14-heptaenoic acid
SMILESO=C(O)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C22H26O9/c23-15-16-19(27)20(28)21(29)22(30-16)31-18(26)14-12-10-8-6-4-2-1-3-5-7-9-11-13-17(24)25/h1-14,16,19-23,27-29H,15H2,(H,24,25)/b2-1+,5-3+,6-4+,9-7+,10-8+,13-11+,14-12+/t16-,19-,20+,21-,22+/m1/s1
InChIKeyCAQFFFVKIWJMFU-VLKFUWSTSA-N
XLogP0.31
TPSA153.75 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.44
LogP ≤ 50.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4E,6E,8E,10E,12E,14E)-16-oxo-16-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadeca-2,4,6,8,10,12,14-heptaenoic acid?
The IUPAC name of (2E,4E,6E,8E,10E,12E,14E)-16-oxo-16-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadeca-2,4,6,8,10,12,14-heptaenoic acid (CID 100956919) is (2E,4E,6E,8E,10E,12E,14E)-16-oxo-16-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadeca-2,4,6,8,10,12,14-heptaenoic acid.
What is the SMILES notation for (2E,4E,6E,8E,10E,12E,14E)-16-oxo-16-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadeca-2,4,6,8,10,12,14-heptaenoic acid?
The canonical SMILES for (2E,4E,6E,8E,10E,12E,14E)-16-oxo-16-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadeca-2,4,6,8,10,12,14-heptaenoic acid is O=C(O)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2E,4E,6E,8E,10E,12E,14E)-16-oxo-16-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadeca-2,4,6,8,10,12,14-heptaenoic acid?
The InChIKey is CAQFFFVKIWJMFU-VLKFUWSTSA-N. The full InChI is InChI=1S/C22H26O9/c23-15-16-19(27)20(28)21(29)22(30-16)31-18(26)14-12-10-8-6-4-2-1-3-5-7-9-11-13-17(24)25/h1-14,16,19-23,27-29H,15H2,(H,24,25)/b2-1+,5-3+,6-4+,9-7+,10-8+,13-11+,14-12+/t16-,19-,20+,21-,22+/m1/s1.
What are the key properties of (2E,4E,6E,8E,10E,12E,14E)-16-oxo-16-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadeca-2,4,6,8,10,12,14-heptaenoic acid?
(2E,4E,6E,8E,10E,12E,14E)-16-oxo-16-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadeca-2,4,6,8,10,12,14-heptaenoic acid has a molecular weight of 434.44 g/mol, XLogP of 0.31, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6E,8E,10E,12E,14E)-16-oxo-16-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadeca-2,4,6,8,10,12,14-heptaenoic acid is sourced from PubChem (CID 100956919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).