(2,5-dihydroxypyrrol-1-yl) (12R)-12-hydroxyoctadec-9-enoate

C22H37NO5 — CID 54250953

IUPAC(2,5-dihydroxypyrrol-1-yl) (12R)-12-hydroxyoctadec-9-enoate
SMILESCCCCCC[C@@H](O)CC=CCCCCCCCC(=O)On1c(O)ccc1O
InChIInChI=1S/C22H37NO5/c1-2-3-4-11-14-19(24)15-12-9-7-5-6-8-10-13-16-22(27)28-23-20(25)17-18-21(23)26/h9,12,17-19,24-26H,2-8,10-11,13-16H2,1H3/t19-/m1/s1
InChIKeyQWRYOCOKSYSATJ-LJQANCHMSA-N
MW395.54 g/mol
LogP4.86
Rot. Bonds16

About (2,5-dihydroxypyrrol-1-yl) (12R)-12-hydroxyoctadec-9-enoate

(2,5-dihydroxypyrrol-1-yl) (12R)-12-hydroxyoctadec-9-enoate (PubChem CID 54250953) has the molecular formula C22H37NO5 and a molecular weight of 395.54 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) (12R)-12-hydroxyoctadec-9-enoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) (12R)-12-hydroxyoctadec-9-enoate
PubChem CID54250953
Molecular FormulaC22H37NO5
Molecular Weight395.54 g/mol
Exact Mass395.27
IUPAC Name(2,5-dihydroxypyrrol-1-yl) (12R)-12-hydroxyoctadec-9-enoate
SMILESCCCCCC[C@@H](O)CC=CCCCCCCCC(=O)On1c(O)ccc1O
InChIInChI=1S/C22H37NO5/c1-2-3-4-11-14-19(24)15-12-9-7-5-6-8-10-13-16-22(27)28-23-20(25)17-18-21(23)26/h9,12,17-19,24-26H,2-8,10-11,13-16H2,1H3/t19-/m1/s1
InChIKeyQWRYOCOKSYSATJ-LJQANCHMSA-N
XLogP4.86
TPSA91.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.54
LogP ≤ 54.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) (12R)-12-hydroxyoctadec-9-enoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) (12R)-12-hydroxyoctadec-9-enoate (CID 54250953) is (2,5-dihydroxypyrrol-1-yl) (12R)-12-hydroxyoctadec-9-enoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) (12R)-12-hydroxyoctadec-9-enoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) (12R)-12-hydroxyoctadec-9-enoate is CCCCCC[C@@H](O)CC=CCCCCCCCC(=O)On1c(O)ccc1O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) (12R)-12-hydroxyoctadec-9-enoate?
The InChIKey is QWRYOCOKSYSATJ-LJQANCHMSA-N. The full InChI is InChI=1S/C22H37NO5/c1-2-3-4-11-14-19(24)15-12-9-7-5-6-8-10-13-16-22(27)28-23-20(25)17-18-21(23)26/h9,12,17-19,24-26H,2-8,10-11,13-16H2,1H3/t19-/m1/s1.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) (12R)-12-hydroxyoctadec-9-enoate?
(2,5-dihydroxypyrrol-1-yl) (12R)-12-hydroxyoctadec-9-enoate has a molecular weight of 395.54 g/mol, XLogP of 4.86, 16 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) (12R)-12-hydroxyoctadec-9-enoate is sourced from PubChem (CID 54250953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).