4-O-(2,5-dihydroxypyrrol-1-yl) 1-O-[2-[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutanoyl]oxyethyl] butanedioate

C18H20N2O12 — CID 54327960

IUPAC4-O-(2,5-dihydroxypyrrol-1-yl) 1-O-[2-[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutanoyl]oxyethyl] butanedioate
SMILESO=C(CCC(=O)On1c(O)ccc1O)OCCOC(=O)CCC(=O)On1c(O)ccc1O
InChIInChI=1S/C18H20N2O12/c21-11-1-2-12(22)19(11)31-17(27)7-5-15(25)29-9-10-30-16(26)6-8-18(28)32-20-13(23)3-4-14(20)24/h1-4,21-24H,5-10H2
InChIKeySWHFEWBTRRDWNS-UHFFFAOYSA-N
MW456.36 g/mol
LogP-0.63
Rot. Bonds11

About 4-O-(2,5-dihydroxypyrrol-1-yl) 1-O-[2-[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutanoyl]oxyethyl] butanedioate

4-O-(2,5-dihydroxypyrrol-1-yl) 1-O-[2-[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutanoyl]oxyethyl] butanedioate (PubChem CID 54327960) has the molecular formula C18H20N2O12 and a molecular weight of 456.36 g/mol. Its IUPAC name is 4-O-(2,5-dihydroxypyrrol-1-yl) 1-O-[2-[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutanoyl]oxyethyl] butanedioate.

Molecular Properties

Compound Name4-O-(2,5-dihydroxypyrrol-1-yl) 1-O-[2-[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutanoyl]oxyethyl] butanedioate
PubChem CID54327960
Molecular FormulaC18H20N2O12
Molecular Weight456.36 g/mol
Exact Mass456.10
IUPAC Name4-O-(2,5-dihydroxypyrrol-1-yl) 1-O-[2-[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutanoyl]oxyethyl] butanedioate
SMILESO=C(CCC(=O)On1c(O)ccc1O)OCCOC(=O)CCC(=O)On1c(O)ccc1O
InChIInChI=1S/C18H20N2O12/c21-11-1-2-12(22)19(11)31-17(27)7-5-15(25)29-9-10-30-16(26)6-8-18(28)32-20-13(23)3-4-14(20)24/h1-4,21-24H,5-10H2
InChIKeySWHFEWBTRRDWNS-UHFFFAOYSA-N
XLogP-0.63
TPSA195.98 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.36
LogP ≤ 5-0.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

4-O-(2,5-dihydroxypyrrol-1-yl) 1-O-[2-[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutanoyl]oxycyclobutyl] butanedioate
CID 53686710
1-[4-[2-[4-(2,5-Dihydroxy-3-sulfopyrrol-1-yl)oxy-4-oxobutanoyl]oxyethoxy]-4-oxobutanoyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid
CID 53809656
Bis(2,5-dihydroxypyrrol-1-yl) carbonate
CID 53830932
4-[2-[3-Carboxy-2-(2,5-dihydroxypyrrol-1-yl)propanoyl]oxyethoxy]-3-(2,5-dihydroxypyrrol-1-yl)-4-oxobutanoic acid
CID 53924939
(2,5-Dihydroxypyrrol-1-yl) 3-[[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropyl]disulfanyl]propanoate
CID 53941111
Bis(2,5-dihydroxypyrrol-1-yl) butanedioate
CID 54004295
(2,5-Dihydroxypyrrol-1-yl) butanoate
CID 54133325
(2,5-Dihydroxypyrrol-1-yl) 5-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxypentyl carbonate
CID 54220759
Bis(2,5-dihydroxypyrrol-1-yl) hexanedioate
CID 54240968
Bis(2,5-dihydroxypyrrol-1-yl) octanedioate
CID 54365501
Bis(2,5-dihydroxypyrrol-1-yl) pentanedioate
CID 54387525
Acetyl 2-(2,5-dihydroxypyrrol-1-yl)oxyacetate
CID 57240830

Frequently Asked Questions

What is the IUPAC name of 4-O-(2,5-dihydroxypyrrol-1-yl) 1-O-[2-[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutanoyl]oxyethyl] butanedioate?
The IUPAC name of 4-O-(2,5-dihydroxypyrrol-1-yl) 1-O-[2-[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutanoyl]oxyethyl] butanedioate (CID 54327960) is 4-O-(2,5-dihydroxypyrrol-1-yl) 1-O-[2-[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutanoyl]oxyethyl] butanedioate.
What is the SMILES notation for 4-O-(2,5-dihydroxypyrrol-1-yl) 1-O-[2-[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutanoyl]oxyethyl] butanedioate?
The canonical SMILES for 4-O-(2,5-dihydroxypyrrol-1-yl) 1-O-[2-[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutanoyl]oxyethyl] butanedioate is O=C(CCC(=O)On1c(O)ccc1O)OCCOC(=O)CCC(=O)On1c(O)ccc1O.
What is the InChIKey of 4-O-(2,5-dihydroxypyrrol-1-yl) 1-O-[2-[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutanoyl]oxyethyl] butanedioate?
The InChIKey is SWHFEWBTRRDWNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O12/c21-11-1-2-12(22)19(11)31-17(27)7-5-15(25)29-9-10-30-16(26)6-8-18(28)32-20-13(23)3-4-14(20)24/h1-4,21-24H,5-10H2.
What are the key properties of 4-O-(2,5-dihydroxypyrrol-1-yl) 1-O-[2-[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutanoyl]oxyethyl] butanedioate?
4-O-(2,5-dihydroxypyrrol-1-yl) 1-O-[2-[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutanoyl]oxyethyl] butanedioate has a molecular weight of 456.36 g/mol, XLogP of -0.63, 11 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(2,5-dihydroxypyrrol-1-yl) 1-O-[2-[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutanoyl]oxyethyl] butanedioate is sourced from PubChem (CID 54327960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).