1-[2-(2-heptyl-1,3-oxazolidin-3-yl)ethyl]-3-(4,4,6,6-tetramethyl-2-methylideneheptyl)pyrrole-2,5-diol

C28H50N2O3 — CID 91500859

IUPAC1-[2-(2-heptyl-1,3-oxazolidin-3-yl)ethyl]-3-(4,4,6,6-tetramethyl-2-methylideneheptyl)pyrrole-2,5-diol
SMILESC=C(Cc1cc(O)n(CCN2CCOC2CCCCCCC)c1O)CC(C)(C)CC(C)(C)C
InChIInChI=1S/C28H50N2O3/c1-8-9-10-11-12-13-25-29(16-17-33-25)14-15-30-24(31)19-23(26(30)32)18-22(2)20-28(6,7)21-27(3,4)5/h19,25,31-32H,2,8-18,20-21H2,1,3-7H3
InChIKeyHBRCVPAFUCHDJY-UHFFFAOYSA-N
MW462.72 g/mol
LogP6.87
Rot. Bonds14

About 1-[2-(2-heptyl-1,3-oxazolidin-3-yl)ethyl]-3-(4,4,6,6-tetramethyl-2-methylideneheptyl)pyrrole-2,5-diol

1-[2-(2-heptyl-1,3-oxazolidin-3-yl)ethyl]-3-(4,4,6,6-tetramethyl-2-methylideneheptyl)pyrrole-2,5-diol (PubChem CID 91500859) has the molecular formula C28H50N2O3 and a molecular weight of 462.72 g/mol. Its IUPAC name is 1-[2-(2-heptyl-1,3-oxazolidin-3-yl)ethyl]-3-(4,4,6,6-tetramethyl-2-methylideneheptyl)pyrrole-2,5-diol.

Molecular Properties

Compound Name1-[2-(2-heptyl-1,3-oxazolidin-3-yl)ethyl]-3-(4,4,6,6-tetramethyl-2-methylideneheptyl)pyrrole-2,5-diol
PubChem CID91500859
Molecular FormulaC28H50N2O3
Molecular Weight462.72 g/mol
Exact Mass462.38
IUPAC Name1-[2-(2-heptyl-1,3-oxazolidin-3-yl)ethyl]-3-(4,4,6,6-tetramethyl-2-methylideneheptyl)pyrrole-2,5-diol
SMILESC=C(Cc1cc(O)n(CCN2CCOC2CCCCCCC)c1O)CC(C)(C)CC(C)(C)C
InChIInChI=1S/C28H50N2O3/c1-8-9-10-11-12-13-25-29(16-17-33-25)14-15-30-24(31)19-23(26(30)32)18-22(2)20-28(6,7)21-27(3,4)5/h19,25,31-32H,2,8-18,20-21H2,1,3-7H3
InChIKeyHBRCVPAFUCHDJY-UHFFFAOYSA-N
XLogP6.87
TPSA57.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.72
LogP ≤ 56.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-Dodecyl-1-(1,2,2,6,6-pentamethylpiperidin-3-yl)pyrrole-2,5-diol
CID 53733607
1-(2-Hydroxyethyl)-3-octylpyrrole-2,5-diol
CID 53833636
3-Dodecyl-1-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrrole-2,5-diol
CID 53845415
3-Cyclododecyl-1-dec-9-enylpyrrole-2,5-diol
CID 53912086
1-(Hydroxymethyl)-3-tetratriacont-15-en-15-ylpyrrole-2,5-diol
CID 54020508
1-(Hydroxymethyl)-3-octadec-6-en-6-ylpyrrole-2,5-diol
CID 54050775
3-Hexadecan-3-yl-1-(hydroxymethyl)pyrrole-2,5-diol
CID 54064022
3-Cycloicosyl-1-ethenylpyrrole-2,5-diol
CID 54089124
1-(Oxiran-2-ylmethyl)-3-propylpyrrole-2,5-diol
CID 54168805
1-(Hydroxymethyl)-3-octacos-14-en-14-ylpyrrole-2,5-diol
CID 54231650
1-Ethyl-3-octadec-2-enylpyrrole-2,5-diol
CID 54246923
3-Hexadec-4-en-4-yl-1-(hydroxymethyl)pyrrole-2,5-diol
CID 54291508

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-heptyl-1,3-oxazolidin-3-yl)ethyl]-3-(4,4,6,6-tetramethyl-2-methylideneheptyl)pyrrole-2,5-diol?
The IUPAC name of 1-[2-(2-heptyl-1,3-oxazolidin-3-yl)ethyl]-3-(4,4,6,6-tetramethyl-2-methylideneheptyl)pyrrole-2,5-diol (CID 91500859) is 1-[2-(2-heptyl-1,3-oxazolidin-3-yl)ethyl]-3-(4,4,6,6-tetramethyl-2-methylideneheptyl)pyrrole-2,5-diol.
What is the SMILES notation for 1-[2-(2-heptyl-1,3-oxazolidin-3-yl)ethyl]-3-(4,4,6,6-tetramethyl-2-methylideneheptyl)pyrrole-2,5-diol?
The canonical SMILES for 1-[2-(2-heptyl-1,3-oxazolidin-3-yl)ethyl]-3-(4,4,6,6-tetramethyl-2-methylideneheptyl)pyrrole-2,5-diol is C=C(Cc1cc(O)n(CCN2CCOC2CCCCCCC)c1O)CC(C)(C)CC(C)(C)C.
What is the InChIKey of 1-[2-(2-heptyl-1,3-oxazolidin-3-yl)ethyl]-3-(4,4,6,6-tetramethyl-2-methylideneheptyl)pyrrole-2,5-diol?
The InChIKey is HBRCVPAFUCHDJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H50N2O3/c1-8-9-10-11-12-13-25-29(16-17-33-25)14-15-30-24(31)19-23(26(30)32)18-22(2)20-28(6,7)21-27(3,4)5/h19,25,31-32H,2,8-18,20-21H2,1,3-7H3.
What are the key properties of 1-[2-(2-heptyl-1,3-oxazolidin-3-yl)ethyl]-3-(4,4,6,6-tetramethyl-2-methylideneheptyl)pyrrole-2,5-diol?
1-[2-(2-heptyl-1,3-oxazolidin-3-yl)ethyl]-3-(4,4,6,6-tetramethyl-2-methylideneheptyl)pyrrole-2,5-diol has a molecular weight of 462.72 g/mol, XLogP of 6.87, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-heptyl-1,3-oxazolidin-3-yl)ethyl]-3-(4,4,6,6-tetramethyl-2-methylideneheptyl)pyrrole-2,5-diol is sourced from PubChem (CID 91500859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).