(3R,4R)-4-[4-[(3S,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]piperazin-1-yl]-1,1-dioxothiolan-3-ol

C12H22N2O6S2 — CID 11899318

IUPAC(3R,4R)-4-[4-[(3S,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]piperazin-1-yl]-1,1-dioxothiolan-3-ol
SMILESO=S1(=O)C[C@@H](N2CCN([C@H]3CS(=O)(=O)C[C@@H]3O)CC2)[C@@H](O)C1
InChIInChI=1S/C12H22N2O6S2/c15-11-7-21(17,18)5-9(11)13-1-2-14(4-3-13)10-6-22(19,20)8-12(10)16/h9-12,15-16H,1-8H2/t9-,10+,11-,12-/m0/s1
InChIKeyXEZHKJKLCWAOKY-USZNOCQGSA-N
MW354.45 g/mol
LogP-3.08
Rot. Bonds2

About (3R,4R)-4-[4-[(3S,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]piperazin-1-yl]-1,1-dioxothiolan-3-ol

(3R,4R)-4-[4-[(3S,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]piperazin-1-yl]-1,1-dioxothiolan-3-ol (PubChem CID 11899318) has the molecular formula C12H22N2O6S2 and a molecular weight of 354.45 g/mol. Its IUPAC name is (3R,4R)-4-[4-[(3S,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]piperazin-1-yl]-1,1-dioxothiolan-3-ol.

Molecular Properties

Compound Name(3R,4R)-4-[4-[(3S,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]piperazin-1-yl]-1,1-dioxothiolan-3-ol
PubChem CID11899318
Molecular FormulaC12H22N2O6S2
Molecular Weight354.45 g/mol
Exact Mass354.09
IUPAC Name(3R,4R)-4-[4-[(3S,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]piperazin-1-yl]-1,1-dioxothiolan-3-ol
SMILESO=S1(=O)C[C@@H](N2CCN([C@H]3CS(=O)(=O)C[C@@H]3O)CC2)[C@@H](O)C1
InChIInChI=1S/C12H22N2O6S2/c15-11-7-21(17,18)5-9(11)13-1-2-14(4-3-13)10-6-22(19,20)8-12(10)16/h9-12,15-16H,1-8H2/t9-,10+,11-,12-/m0/s1
InChIKeyXEZHKJKLCWAOKY-USZNOCQGSA-N
XLogP-3.08
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 5-3.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-[4-[(3S,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]piperazin-1-yl]-1,1-dioxothiolan-3-ol?
The IUPAC name of (3R,4R)-4-[4-[(3S,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]piperazin-1-yl]-1,1-dioxothiolan-3-ol (CID 11899318) is (3R,4R)-4-[4-[(3S,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]piperazin-1-yl]-1,1-dioxothiolan-3-ol.
What is the SMILES notation for (3R,4R)-4-[4-[(3S,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]piperazin-1-yl]-1,1-dioxothiolan-3-ol?
The canonical SMILES for (3R,4R)-4-[4-[(3S,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]piperazin-1-yl]-1,1-dioxothiolan-3-ol is O=S1(=O)C[C@@H](N2CCN([C@H]3CS(=O)(=O)C[C@@H]3O)CC2)[C@@H](O)C1.
What is the InChIKey of (3R,4R)-4-[4-[(3S,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]piperazin-1-yl]-1,1-dioxothiolan-3-ol?
The InChIKey is XEZHKJKLCWAOKY-USZNOCQGSA-N. The full InChI is InChI=1S/C12H22N2O6S2/c15-11-7-21(17,18)5-9(11)13-1-2-14(4-3-13)10-6-22(19,20)8-12(10)16/h9-12,15-16H,1-8H2/t9-,10+,11-,12-/m0/s1.
What are the key properties of (3R,4R)-4-[4-[(3S,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]piperazin-1-yl]-1,1-dioxothiolan-3-ol?
(3R,4R)-4-[4-[(3S,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]piperazin-1-yl]-1,1-dioxothiolan-3-ol has a molecular weight of 354.45 g/mol, XLogP of -3.08, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-[4-[(3S,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]piperazin-1-yl]-1,1-dioxothiolan-3-ol is sourced from PubChem (CID 11899318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).