(2,5-dihydroxypyrrol-1-yl) 5-(dithiolan-3-yl)pentanoate

C12H17NO4S2 — CID 54293186

IUPAC(2,5-dihydroxypyrrol-1-yl) 5-(dithiolan-3-yl)pentanoate
SMILESO=C(CCCCC1CCSS1)On1c(O)ccc1O
InChIInChI=1S/C12H17NO4S2/c14-10-5-6-11(15)13(10)17-12(16)4-2-1-3-9-7-8-18-19-9/h5-6,9,14-15H,1-4,7-8H2
InChIKeyRYYQYCJFVHZDDK-UHFFFAOYSA-N
MW303.40 g/mol
LogP2.57
Rot. Bonds6

About (2,5-dihydroxypyrrol-1-yl) 5-(dithiolan-3-yl)pentanoate

(2,5-dihydroxypyrrol-1-yl) 5-(dithiolan-3-yl)pentanoate (PubChem CID 54293186) has the molecular formula C12H17NO4S2 and a molecular weight of 303.40 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 5-(dithiolan-3-yl)pentanoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 5-(dithiolan-3-yl)pentanoate
PubChem CID54293186
Molecular FormulaC12H17NO4S2
Molecular Weight303.40 g/mol
Exact Mass303.06
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 5-(dithiolan-3-yl)pentanoate
SMILESO=C(CCCCC1CCSS1)On1c(O)ccc1O
InChIInChI=1S/C12H17NO4S2/c14-10-5-6-11(15)13(10)17-12(16)4-2-1-3-9-7-8-18-19-9/h5-6,9,14-15H,1-4,7-8H2
InChIKeyRYYQYCJFVHZDDK-UHFFFAOYSA-N
XLogP2.57
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(2,5-Dihydroxypyrrol-1-yl)-2,3-disulfooctanedioic acid
CID 53723957
16-(2,5-Dihydroxypyrrol-1-yl)oxy-16-oxohexadecanoic acid
CID 53736124
(2,5-Dihydroxypyrrol-1-yl) hexanoate
CID 53776568
(2,5-Dihydroxypyrrol-1-yl) 3-[[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropyl]disulfanyl]propanoate
CID 53941111
(2,5-Dihydroxypyrrol-1-yl) 11-[[11-(2,5-dihydroxypyrrol-1-yl)oxy-11-oxoundecyl]disulfanyl]undecanoate
CID 54051648
(2,5-Dihydroxypyrrol-1-yl) octadec-9-enoate
CID 54084610
8-(2,5-Dihydroxy-3-sulfopyrrol-1-yl)oxy-8-oxooctanoic acid
CID 54186927
Bis(2,5-dihydroxypyrrol-1-yl) hexanedioate
CID 54240968
(2,5-Dihydroxypyrrol-1-yl) hexadecanoate
CID 54247195
Bis(2,5-dihydroxypyrrol-1-yl) octanedioate
CID 54365501
5-(2,5-Dihydroxypyrrol-1-yl)oxy-5-oxopentanoic acid
CID 54518514
(2,5-Dihydroxypyrrol-1-yl) 11-sulfanylundecanoate
CID 91565220

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 5-(dithiolan-3-yl)pentanoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 5-(dithiolan-3-yl)pentanoate (CID 54293186) is (2,5-dihydroxypyrrol-1-yl) 5-(dithiolan-3-yl)pentanoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 5-(dithiolan-3-yl)pentanoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 5-(dithiolan-3-yl)pentanoate is O=C(CCCCC1CCSS1)On1c(O)ccc1O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 5-(dithiolan-3-yl)pentanoate?
The InChIKey is RYYQYCJFVHZDDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4S2/c14-10-5-6-11(15)13(10)17-12(16)4-2-1-3-9-7-8-18-19-9/h5-6,9,14-15H,1-4,7-8H2.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 5-(dithiolan-3-yl)pentanoate?
(2,5-dihydroxypyrrol-1-yl) 5-(dithiolan-3-yl)pentanoate has a molecular weight of 303.40 g/mol, XLogP of 2.57, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 5-(dithiolan-3-yl)pentanoate is sourced from PubChem (CID 54293186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).