6-O-(2,5-dihydroxypyrrol-1-yl) 1-O-[3-[3-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexanoyl]oxy-3-methylbutoxy]-3-methylbutyl] hexanedioate

C30H44N2O13 — CID 123275841

IUPAC6-O-(2,5-dihydroxypyrrol-1-yl) 1-O-[3-[3-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexanoyl]oxy-3-methylbutoxy]-3-methylbutyl] hexanedioate
SMILESCC(C)(CCOC(=O)CCCCC(=O)On1c(O)ccc1O)OCCC(C)(C)OC(=O)CCCCC(=O)On1c(O)ccc1O
InChIInChI=1S/C30H44N2O13/c1-29(2,17-19-41-25(37)9-5-7-11-27(39)44-31-21(33)13-14-22(31)34)42-20-18-30(3,4)43-26(38)10-6-8-12-28(40)45-32-23(35)15-16-24(32)36/h13-16,33-36H,5-12,17-20H2,1-4H3
InChIKeyVSGXUNPPWGRGLZ-UHFFFAOYSA-N
MW640.68 g/mol
LogP3.28
Rot. Bonds20

About 6-O-(2,5-dihydroxypyrrol-1-yl) 1-O-[3-[3-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexanoyl]oxy-3-methylbutoxy]-3-methylbutyl] hexanedioate

6-O-(2,5-dihydroxypyrrol-1-yl) 1-O-[3-[3-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexanoyl]oxy-3-methylbutoxy]-3-methylbutyl] hexanedioate (PubChem CID 123275841) has the molecular formula C30H44N2O13 and a molecular weight of 640.68 g/mol. Its IUPAC name is 6-O-(2,5-dihydroxypyrrol-1-yl) 1-O-[3-[3-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexanoyl]oxy-3-methylbutoxy]-3-methylbutyl] hexanedioate.

Molecular Properties

Compound Name6-O-(2,5-dihydroxypyrrol-1-yl) 1-O-[3-[3-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexanoyl]oxy-3-methylbutoxy]-3-methylbutyl] hexanedioate
PubChem CID123275841
Molecular FormulaC30H44N2O13
Molecular Weight640.68 g/mol
Exact Mass640.28
IUPAC Name6-O-(2,5-dihydroxypyrrol-1-yl) 1-O-[3-[3-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexanoyl]oxy-3-methylbutoxy]-3-methylbutyl] hexanedioate
SMILESCC(C)(CCOC(=O)CCCCC(=O)On1c(O)ccc1O)OCCC(C)(C)OC(=O)CCCCC(=O)On1c(O)ccc1O
InChIInChI=1S/C30H44N2O13/c1-29(2,17-19-41-25(37)9-5-7-11-27(39)44-31-21(33)13-14-22(31)34)42-20-18-30(3,4)43-26(38)10-6-8-12-28(40)45-32-23(35)15-16-24(32)36/h13-16,33-36H,5-12,17-20H2,1-4H3
InChIKeyVSGXUNPPWGRGLZ-UHFFFAOYSA-N
XLogP3.28
TPSA205.21 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds20
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.68
LogP ≤ 53.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 6-O-(2,5-dihydroxypyrrol-1-yl) 1-O-[3-[3-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexanoyl]oxy-3-methylbutoxy]-3-methylbutyl] hexanedioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-O-(2,5-dihydroxypyrrol-1-yl) 1-O-[3-[3-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexanoyl]oxy-3-methylbutoxy]-3-methylbutyl] hexanedioate?
The IUPAC name of 6-O-(2,5-dihydroxypyrrol-1-yl) 1-O-[3-[3-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexanoyl]oxy-3-methylbutoxy]-3-methylbutyl] hexanedioate (CID 123275841) is 6-O-(2,5-dihydroxypyrrol-1-yl) 1-O-[3-[3-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexanoyl]oxy-3-methylbutoxy]-3-methylbutyl] hexanedioate.
What is the SMILES notation for 6-O-(2,5-dihydroxypyrrol-1-yl) 1-O-[3-[3-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexanoyl]oxy-3-methylbutoxy]-3-methylbutyl] hexanedioate?
The canonical SMILES for 6-O-(2,5-dihydroxypyrrol-1-yl) 1-O-[3-[3-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexanoyl]oxy-3-methylbutoxy]-3-methylbutyl] hexanedioate is CC(C)(CCOC(=O)CCCCC(=O)On1c(O)ccc1O)OCCC(C)(C)OC(=O)CCCCC(=O)On1c(O)ccc1O.
What is the InChIKey of 6-O-(2,5-dihydroxypyrrol-1-yl) 1-O-[3-[3-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexanoyl]oxy-3-methylbutoxy]-3-methylbutyl] hexanedioate?
The InChIKey is VSGXUNPPWGRGLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44N2O13/c1-29(2,17-19-41-25(37)9-5-7-11-27(39)44-31-21(33)13-14-22(31)34)42-20-18-30(3,4)43-26(38)10-6-8-12-28(40)45-32-23(35)15-16-24(32)36/h13-16,33-36H,5-12,17-20H2,1-4H3.
What are the key properties of 6-O-(2,5-dihydroxypyrrol-1-yl) 1-O-[3-[3-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexanoyl]oxy-3-methylbutoxy]-3-methylbutyl] hexanedioate?
6-O-(2,5-dihydroxypyrrol-1-yl) 1-O-[3-[3-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexanoyl]oxy-3-methylbutoxy]-3-methylbutyl] hexanedioate has a molecular weight of 640.68 g/mol, XLogP of 3.28, 20 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-(2,5-dihydroxypyrrol-1-yl) 1-O-[3-[3-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexanoyl]oxy-3-methylbutoxy]-3-methylbutyl] hexanedioate is sourced from PubChem (CID 123275841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).