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

C14H16N2O14S — CID 54367246

IUPAC(2,5-dihydroxypyrrol-1-yl) 2-[2-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxyethoxysulfonyloxy]ethyl carbonate
SMILESO=C(OCCOS(=O)(=O)OCCOC(=O)On1c(O)ccc1O)On1c(O)ccc1O
InChIInChI=1S/C14H16N2O14S/c17-9-1-2-10(18)15(9)29-13(21)25-5-7-27-31(23,24)28-8-6-26-14(22)30-16-11(19)3-4-12(16)20/h1-4,17-20H,5-8H2
InChIKeyUQQHDRIDGXSZPA-UHFFFAOYSA-N
MW468.35 g/mol
LogP-0.78
Rot. Bonds10

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

(2,5-dihydroxypyrrol-1-yl) 2-[2-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxyethoxysulfonyloxy]ethyl carbonate (PubChem CID 54367246) has the molecular formula C14H16N2O14S and a molecular weight of 468.35 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 2-[2-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxyethoxysulfonyloxy]ethyl carbonate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 2-[2-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxyethoxysulfonyloxy]ethyl carbonate
PubChem CID54367246
Molecular FormulaC14H16N2O14S
Molecular Weight468.35 g/mol
Exact Mass468.03
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 2-[2-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxyethoxysulfonyloxy]ethyl carbonate
SMILESO=C(OCCOS(=O)(=O)OCCOC(=O)On1c(O)ccc1O)On1c(O)ccc1O
InChIInChI=1S/C14H16N2O14S/c17-9-1-2-10(18)15(9)29-13(21)25-5-7-27-31(23,24)28-8-6-26-14(22)30-16-11(19)3-4-12(16)20/h1-4,17-20H,5-8H2
InChIKeyUQQHDRIDGXSZPA-UHFFFAOYSA-N
XLogP-0.78
TPSA214.44 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.35
LogP ≤ 5-0.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

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
Bis(2,5-dihydroxypyrrol-1-yl) carbonate
CID 53830932
(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) 5-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxypentyl carbonate
CID 54220759
4-O-(2,5-dihydroxypyrrol-1-yl) 1-O-[2-[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutanoyl]oxyethyl] butanedioate
CID 54327960
1-(2,5-Dihydroxypyrrol-1-yl)sulfanylpyrrole-2,5-diol
CID 54463532
(2,5-Dihydroxypyrrol-1-yl) 4,4,4-trifluorobutyl carbonate
CID 91214823
(2,5-Dihydroxypyrrol-1-yl) 2-fluoroethyl carbonate
CID 123174397
(2,5-Dihydroxypyrrol-1-yl) 3,3,3-trifluoropropyl carbonate
CID 123583646
1-(2,5-Dihydroxypyrrol-1-yl)sulfinylpyrrole-2,5-diol
CID 123849807
(2,5-Dihydroxypyrrol-1-yl) 2,2-dimethylpropyl carbonate
CID 53662806

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 2-[2-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxyethoxysulfonyloxy]ethyl carbonate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 2-[2-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxyethoxysulfonyloxy]ethyl carbonate (CID 54367246) is (2,5-dihydroxypyrrol-1-yl) 2-[2-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxyethoxysulfonyloxy]ethyl carbonate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 2-[2-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxyethoxysulfonyloxy]ethyl carbonate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 2-[2-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxyethoxysulfonyloxy]ethyl carbonate is O=C(OCCOS(=O)(=O)OCCOC(=O)On1c(O)ccc1O)On1c(O)ccc1O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 2-[2-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxyethoxysulfonyloxy]ethyl carbonate?
The InChIKey is UQQHDRIDGXSZPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O14S/c17-9-1-2-10(18)15(9)29-13(21)25-5-7-27-31(23,24)28-8-6-26-14(22)30-16-11(19)3-4-12(16)20/h1-4,17-20H,5-8H2.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 2-[2-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxyethoxysulfonyloxy]ethyl carbonate?
(2,5-dihydroxypyrrol-1-yl) 2-[2-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxyethoxysulfonyloxy]ethyl carbonate has a molecular weight of 468.35 g/mol, XLogP of -0.78, 10 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 2-[2-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxyethoxysulfonyloxy]ethyl carbonate is sourced from PubChem (CID 54367246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).