methyl 4-[1-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxy-3-[(2,5-dihydroxypyrrol-1-yl)oxymethoxy]propan-2-yl]oxybutanoate

C18H24N2O12 — CID 91079250

IUPACmethyl 4-[1-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxy-3-[(2,5-dihydroxypyrrol-1-yl)oxymethoxy]propan-2-yl]oxybutanoate
SMILESCOC(=O)CCCOC(COCOn1c(O)ccc1O)COC(=O)On1c(O)ccc1O
InChIInChI=1S/C18H24N2O12/c1-27-17(25)3-2-8-29-12(9-28-11-31-19-13(21)4-5-14(19)22)10-30-18(26)32-20-15(23)6-7-16(20)24/h4-7,12,21-24H,2-3,8-11H2,1H3
InChIKeyHEUONXXVKQSGKJ-UHFFFAOYSA-N
MW460.39 g/mol
LogP0.12
Rot. Bonds13

About methyl 4-[1-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxy-3-[(2,5-dihydroxypyrrol-1-yl)oxymethoxy]propan-2-yl]oxybutanoate

methyl 4-[1-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxy-3-[(2,5-dihydroxypyrrol-1-yl)oxymethoxy]propan-2-yl]oxybutanoate (PubChem CID 91079250) has the molecular formula C18H24N2O12 and a molecular weight of 460.39 g/mol. Its IUPAC name is methyl 4-[1-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxy-3-[(2,5-dihydroxypyrrol-1-yl)oxymethoxy]propan-2-yl]oxybutanoate.

Molecular Properties

Compound Namemethyl 4-[1-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxy-3-[(2,5-dihydroxypyrrol-1-yl)oxymethoxy]propan-2-yl]oxybutanoate
PubChem CID91079250
Molecular FormulaC18H24N2O12
Molecular Weight460.39 g/mol
Exact Mass460.13
IUPAC Namemethyl 4-[1-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxy-3-[(2,5-dihydroxypyrrol-1-yl)oxymethoxy]propan-2-yl]oxybutanoate
SMILESCOC(=O)CCCOC(COCOn1c(O)ccc1O)COC(=O)On1c(O)ccc1O
InChIInChI=1S/C18H24N2O12/c1-27-17(25)3-2-8-29-12(9-28-11-31-19-13(21)4-5-14(19)22)10-30-18(26)32-20-15(23)6-7-16(20)24/h4-7,12,21-24H,2-3,8-11H2,1H3
InChIKeyHEUONXXVKQSGKJ-UHFFFAOYSA-N
XLogP0.12
TPSA180.30 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.39
LogP ≤ 50.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2,5-dihydroxypyrrol-1-yl) 6-[1,3-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]propan-2-yloxycarbonylamino]hexanoate
CID 91436104
bis(2,5-dihydroxypyrrol-1-yl) docosanedioate
CID 90829981
(2,5-dioxopyrrol-1-yl) 4-[1,3-bis(methoxycarbamoyloxy)propan-2-yloxy]butanoate;ethene
CID 161103587
5-(2,5-dihydroxypyrrol-1-yl)oxy-5-oxopentanoic acid
CID 54518514
(2,5-dihydroxypyrrol-1-yl) 5-bromopentanoate
CID 91257177
(2,5-dihydroxypyrrol-1-yl) 4-[4-[hydroxy-bis(4-methoxyphenyl)methyl]phenoxy]butanoate
CID 91419436
[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutyl] 4-ethenylbenzoate
CID 91123123
[(2S)-2-octadecoxy-3-tetradecanoyloxypropyl] icosanoate
CID 131754071
(2-octadecoxy-3-tetracosanoyloxypropyl) tetracosanoate
CID 131758543
(2,5-dihydroxypyrrol-1-yl) 2-pentanoylsulfanylacetate
CID 123552933
(2,5-dihydroxypyrrol-1-yl) 11-methylsulfanylundecanoate
CID 90732127
2,3-didecoxypropyl decanoate
CID 87344729

Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxy-3-[(2,5-dihydroxypyrrol-1-yl)oxymethoxy]propan-2-yl]oxybutanoate?
The IUPAC name of methyl 4-[1-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxy-3-[(2,5-dihydroxypyrrol-1-yl)oxymethoxy]propan-2-yl]oxybutanoate (CID 91079250) is methyl 4-[1-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxy-3-[(2,5-dihydroxypyrrol-1-yl)oxymethoxy]propan-2-yl]oxybutanoate.
What is the SMILES notation for methyl 4-[1-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxy-3-[(2,5-dihydroxypyrrol-1-yl)oxymethoxy]propan-2-yl]oxybutanoate?
The canonical SMILES for methyl 4-[1-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxy-3-[(2,5-dihydroxypyrrol-1-yl)oxymethoxy]propan-2-yl]oxybutanoate is COC(=O)CCCOC(COCOn1c(O)ccc1O)COC(=O)On1c(O)ccc1O.
What is the InChIKey of methyl 4-[1-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxy-3-[(2,5-dihydroxypyrrol-1-yl)oxymethoxy]propan-2-yl]oxybutanoate?
The InChIKey is HEUONXXVKQSGKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O12/c1-27-17(25)3-2-8-29-12(9-28-11-31-19-13(21)4-5-14(19)22)10-30-18(26)32-20-15(23)6-7-16(20)24/h4-7,12,21-24H,2-3,8-11H2,1H3.
What are the key properties of methyl 4-[1-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxy-3-[(2,5-dihydroxypyrrol-1-yl)oxymethoxy]propan-2-yl]oxybutanoate?
methyl 4-[1-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxy-3-[(2,5-dihydroxypyrrol-1-yl)oxymethoxy]propan-2-yl]oxybutanoate has a molecular weight of 460.39 g/mol, XLogP of 0.12, 13 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxy-3-[(2,5-dihydroxypyrrol-1-yl)oxymethoxy]propan-2-yl]oxybutanoate is sourced from PubChem (CID 91079250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).