(2,5-dihydroxypyrrol-1-yl) 1-[1-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxyethylsulfonyl]ethyl carbonate

C14H16N2O12S — CID 54371844

IUPAC(2,5-dihydroxypyrrol-1-yl) 1-[1-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxyethylsulfonyl]ethyl carbonate
SMILESCC(OC(=O)On1c(O)ccc1O)S(=O)(=O)C(C)OC(=O)On1c(O)ccc1O
InChIInChI=1S/C14H16N2O12S/c1-7(25-13(21)27-15-9(17)3-4-10(15)18)29(23,24)8(2)26-14(22)28-16-11(19)5-6-12(16)20/h3-8,17-20H,1-2H3
InChIKeyUTTIIDWLTIERIU-UHFFFAOYSA-N
MW436.35 g/mol
LogP0.05
Rot. Bonds6

About (2,5-dihydroxypyrrol-1-yl) 1-[1-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxyethylsulfonyl]ethyl carbonate

(2,5-dihydroxypyrrol-1-yl) 1-[1-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxyethylsulfonyl]ethyl carbonate (PubChem CID 54371844) has the molecular formula C14H16N2O12S and a molecular weight of 436.35 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 1-[1-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxyethylsulfonyl]ethyl carbonate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 1-[1-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxyethylsulfonyl]ethyl carbonate
PubChem CID54371844
Molecular FormulaC14H16N2O12S
Molecular Weight436.35 g/mol
Exact Mass436.04
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 1-[1-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxyethylsulfonyl]ethyl carbonate
SMILESCC(OC(=O)On1c(O)ccc1O)S(=O)(=O)C(C)OC(=O)On1c(O)ccc1O
InChIInChI=1S/C14H16N2O12S/c1-7(25-13(21)27-15-9(17)3-4-10(15)18)29(23,24)8(2)26-14(22)28-16-11(19)5-6-12(16)20/h3-8,17-20H,1-2H3
InChIKeyUTTIIDWLTIERIU-UHFFFAOYSA-N
XLogP0.05
TPSA195.98 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.35
LogP ≤ 50.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

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Related Compounds

(2,5-Dihydroxypyrrol-1-yl) 3-[[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropyl]disulfanyl]propanoate
CID 53941111
(2,5-Dihydroxypyrrol-1-yl) 5-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxypentyl carbonate
CID 54220759
(2,5-Dihydroxypyrrol-1-yl) thiolan-3-yl carbonate
CID 53668449
(2,5-Dihydroxypyrrol-1-yl) 2-(1-ethoxyethylsulfanyl)acetate
CID 53863452
(2,5-dihydroxypyrrol-1-yl) 2-[(1S)-1-ethoxyethyl]sulfanylacetate
CID 53863453
(2,5-Dihydroxypyrrol-1-yl) 2-[[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethyl]disulfanyl]acetate
CID 53879899
(2,5-Dihydroxypyrrol-1-yl) 2-[2-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxyethylsulfonyl]ethyl carbonate
CID 53977681
(2,5-Dihydroxypyrrol-1-yl) 2-(2-ethoxyethylsulfanyl)acetate
CID 54041665
(2,5-Dihydroxypyrrol-1-yl) 2-[2-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxyethoxysulfonyloxy]ethyl carbonate
CID 54367246
(2,5-Dihydroxypyrrol-1-yl) 2-methylsulfonylethyl carbonate
CID 54485637
(2,5-Dihydroxypyrrol-1-yl) butane-1-sulfonate
CID 54574643
3-(2,5-Dihydroxypyrrol-1-yl)oxy-1-[[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxo-1-sulfopropyl]disulfanyl]-3-oxopropane-1-sulfonic acid
CID 57138655

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 1-[1-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxyethylsulfonyl]ethyl carbonate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 1-[1-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxyethylsulfonyl]ethyl carbonate (CID 54371844) is (2,5-dihydroxypyrrol-1-yl) 1-[1-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxyethylsulfonyl]ethyl carbonate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 1-[1-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxyethylsulfonyl]ethyl carbonate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 1-[1-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxyethylsulfonyl]ethyl carbonate is CC(OC(=O)On1c(O)ccc1O)S(=O)(=O)C(C)OC(=O)On1c(O)ccc1O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 1-[1-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxyethylsulfonyl]ethyl carbonate?
The InChIKey is UTTIIDWLTIERIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O12S/c1-7(25-13(21)27-15-9(17)3-4-10(15)18)29(23,24)8(2)26-14(22)28-16-11(19)5-6-12(16)20/h3-8,17-20H,1-2H3.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 1-[1-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxyethylsulfonyl]ethyl carbonate?
(2,5-dihydroxypyrrol-1-yl) 1-[1-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxyethylsulfonyl]ethyl carbonate has a molecular weight of 436.35 g/mol, XLogP of 0.05, 6 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 1-[1-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxyethylsulfonyl]ethyl carbonate is sourced from PubChem (CID 54371844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).