1-O-(2,5-dihydroxypyrrol-1-yl) 5-O-[3-[3-[5-(2,5-dihydroxypyrrol-1-yl)oxy-2,2,4,4-tetramethyl-5-oxopentanoyl]oxy-3-methylbutoxy]-3-methylbutyl] 2,2,4,4-tetramethylpentanedioate

C36H56N2O13 — CID 123280893

IUPAC1-O-(2,5-dihydroxypyrrol-1-yl) 5-O-[3-[3-[5-(2,5-dihydroxypyrrol-1-yl)oxy-2,2,4,4-tetramethyl-5-oxopentanoyl]oxy-3-methylbutoxy]-3-methylbutyl] 2,2,4,4-tetramethylpentanedioate
SMILESCC(C)(CCOC(=O)C(C)(C)CC(C)(C)C(=O)On1c(O)ccc1O)OCCC(C)(C)OC(=O)C(C)(C)CC(C)(C)C(=O)On1c(O)ccc1O
InChIInChI=1S/C36H56N2O13/c1-31(2,21-33(5,6)29(45)50-37-23(39)13-14-24(37)40)27(43)47-19-17-35(9,10)48-20-18-36(11,12)49-28(44)32(3,4)22-34(7,8)30(46)51-38-25(41)15-16-26(38)42/h13-16,39-42H,17-22H2,1-12H3
InChIKeyJBEFRJDICVXQOQ-UHFFFAOYSA-N
MW724.85 g/mol
LogP5.05
Rot. Bonds18

About 1-O-(2,5-dihydroxypyrrol-1-yl) 5-O-[3-[3-[5-(2,5-dihydroxypyrrol-1-yl)oxy-2,2,4,4-tetramethyl-5-oxopentanoyl]oxy-3-methylbutoxy]-3-methylbutyl] 2,2,4,4-tetramethylpentanedioate

1-O-(2,5-dihydroxypyrrol-1-yl) 5-O-[3-[3-[5-(2,5-dihydroxypyrrol-1-yl)oxy-2,2,4,4-tetramethyl-5-oxopentanoyl]oxy-3-methylbutoxy]-3-methylbutyl] 2,2,4,4-tetramethylpentanedioate (PubChem CID 123280893) has the molecular formula C36H56N2O13 and a molecular weight of 724.85 g/mol. Its IUPAC name is 1-O-(2,5-dihydroxypyrrol-1-yl) 5-O-[3-[3-[5-(2,5-dihydroxypyrrol-1-yl)oxy-2,2,4,4-tetramethyl-5-oxopentanoyl]oxy-3-methylbutoxy]-3-methylbutyl] 2,2,4,4-tetramethylpentanedioate.

Molecular Properties

Compound Name1-O-(2,5-dihydroxypyrrol-1-yl) 5-O-[3-[3-[5-(2,5-dihydroxypyrrol-1-yl)oxy-2,2,4,4-tetramethyl-5-oxopentanoyl]oxy-3-methylbutoxy]-3-methylbutyl] 2,2,4,4-tetramethylpentanedioate
PubChem CID123280893
Molecular FormulaC36H56N2O13
Molecular Weight724.85 g/mol
Exact Mass724.38
IUPAC Name1-O-(2,5-dihydroxypyrrol-1-yl) 5-O-[3-[3-[5-(2,5-dihydroxypyrrol-1-yl)oxy-2,2,4,4-tetramethyl-5-oxopentanoyl]oxy-3-methylbutoxy]-3-methylbutyl] 2,2,4,4-tetramethylpentanedioate
SMILESCC(C)(CCOC(=O)C(C)(C)CC(C)(C)C(=O)On1c(O)ccc1O)OCCC(C)(C)OC(=O)C(C)(C)CC(C)(C)C(=O)On1c(O)ccc1O
InChIInChI=1S/C36H56N2O13/c1-31(2,21-33(5,6)29(45)50-37-23(39)13-14-24(37)40)27(43)47-19-17-35(9,10)48-20-18-36(11,12)49-28(44)32(3,4)22-34(7,8)30(46)51-38-25(41)15-16-26(38)42/h13-16,39-42H,17-22H2,1-12H3
InChIKeyJBEFRJDICVXQOQ-UHFFFAOYSA-N
XLogP5.05
TPSA205.21 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds18
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500724.85
LogP ≤ 55.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Analyze 1-O-(2,5-dihydroxypyrrol-1-yl) 5-O-[3-[3-[5-(2,5-dihydroxypyrrol-1-yl)oxy-2,2,4,4-tetramethyl-5-oxopentanoyl]oxy-3-methylbutoxy]-3-methylbutyl] 2,2,4,4-tetramethylpentanedioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-O-(2,5-dihydroxypyrrol-1-yl) 5-O-[3-[3-[5-(2,5-dihydroxypyrrol-1-yl)oxy-2,2,4,4-tetramethyl-5-oxopentanoyl]oxy-3-methylbutoxy]-3-methylbutyl] 2,2,4,4-tetramethylpentanedioate?
The IUPAC name of 1-O-(2,5-dihydroxypyrrol-1-yl) 5-O-[3-[3-[5-(2,5-dihydroxypyrrol-1-yl)oxy-2,2,4,4-tetramethyl-5-oxopentanoyl]oxy-3-methylbutoxy]-3-methylbutyl] 2,2,4,4-tetramethylpentanedioate (CID 123280893) is 1-O-(2,5-dihydroxypyrrol-1-yl) 5-O-[3-[3-[5-(2,5-dihydroxypyrrol-1-yl)oxy-2,2,4,4-tetramethyl-5-oxopentanoyl]oxy-3-methylbutoxy]-3-methylbutyl] 2,2,4,4-tetramethylpentanedioate.
What is the SMILES notation for 1-O-(2,5-dihydroxypyrrol-1-yl) 5-O-[3-[3-[5-(2,5-dihydroxypyrrol-1-yl)oxy-2,2,4,4-tetramethyl-5-oxopentanoyl]oxy-3-methylbutoxy]-3-methylbutyl] 2,2,4,4-tetramethylpentanedioate?
The canonical SMILES for 1-O-(2,5-dihydroxypyrrol-1-yl) 5-O-[3-[3-[5-(2,5-dihydroxypyrrol-1-yl)oxy-2,2,4,4-tetramethyl-5-oxopentanoyl]oxy-3-methylbutoxy]-3-methylbutyl] 2,2,4,4-tetramethylpentanedioate is CC(C)(CCOC(=O)C(C)(C)CC(C)(C)C(=O)On1c(O)ccc1O)OCCC(C)(C)OC(=O)C(C)(C)CC(C)(C)C(=O)On1c(O)ccc1O.
What is the InChIKey of 1-O-(2,5-dihydroxypyrrol-1-yl) 5-O-[3-[3-[5-(2,5-dihydroxypyrrol-1-yl)oxy-2,2,4,4-tetramethyl-5-oxopentanoyl]oxy-3-methylbutoxy]-3-methylbutyl] 2,2,4,4-tetramethylpentanedioate?
The InChIKey is JBEFRJDICVXQOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H56N2O13/c1-31(2,21-33(5,6)29(45)50-37-23(39)13-14-24(37)40)27(43)47-19-17-35(9,10)48-20-18-36(11,12)49-28(44)32(3,4)22-34(7,8)30(46)51-38-25(41)15-16-26(38)42/h13-16,39-42H,17-22H2,1-12H3.
What are the key properties of 1-O-(2,5-dihydroxypyrrol-1-yl) 5-O-[3-[3-[5-(2,5-dihydroxypyrrol-1-yl)oxy-2,2,4,4-tetramethyl-5-oxopentanoyl]oxy-3-methylbutoxy]-3-methylbutyl] 2,2,4,4-tetramethylpentanedioate?
1-O-(2,5-dihydroxypyrrol-1-yl) 5-O-[3-[3-[5-(2,5-dihydroxypyrrol-1-yl)oxy-2,2,4,4-tetramethyl-5-oxopentanoyl]oxy-3-methylbutoxy]-3-methylbutyl] 2,2,4,4-tetramethylpentanedioate has a molecular weight of 724.85 g/mol, XLogP of 5.05, 18 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2,5-dihydroxypyrrol-1-yl) 5-O-[3-[3-[5-(2,5-dihydroxypyrrol-1-yl)oxy-2,2,4,4-tetramethyl-5-oxopentanoyl]oxy-3-methylbutoxy]-3-methylbutyl] 2,2,4,4-tetramethylpentanedioate is sourced from PubChem (CID 123280893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).