(3R,4S,5R)-5-[(2R)-2,3-dihydroxy-1-oxothiiran-2-yl]-3,4-dihydroxyoxolan-2-one

C6H8O7S — CID 57039649

IUPAC(3R,4S,5R)-5-[(2R)-2,3-dihydroxy-1-oxothiiran-2-yl]-3,4-dihydroxyoxolan-2-one
SMILESO=C1O[C@@H]([C@]2(O)C(O)S2=O)[C@@H](O)[C@H]1O
InChIInChI=1S/C6H8O7S/c7-1-2(8)4(9)13-3(1)6(11)5(10)14(6)12/h1-3,5,7-8,10-11H/t1-,2+,3+,5?,6+,14?/m0/s1
InChIKeyNSUDDKAHBNNZRU-LIURXFHYSA-N
MW224.19 g/mol
LogP-3.60
Rot. Bonds1

About (3R,4S,5R)-5-[(2R)-2,3-dihydroxy-1-oxothiiran-2-yl]-3,4-dihydroxyoxolan-2-one

(3R,4S,5R)-5-[(2R)-2,3-dihydroxy-1-oxothiiran-2-yl]-3,4-dihydroxyoxolan-2-one (PubChem CID 57039649) has the molecular formula C6H8O7S and a molecular weight of 224.19 g/mol. Its IUPAC name is (3R,4S,5R)-5-[(2R)-2,3-dihydroxy-1-oxothiiran-2-yl]-3,4-dihydroxyoxolan-2-one.

Molecular Properties

Compound Name(3R,4S,5R)-5-[(2R)-2,3-dihydroxy-1-oxothiiran-2-yl]-3,4-dihydroxyoxolan-2-one
PubChem CID57039649
Molecular FormulaC6H8O7S
Molecular Weight224.19 g/mol
Exact Mass224.00
IUPAC Name(3R,4S,5R)-5-[(2R)-2,3-dihydroxy-1-oxothiiran-2-yl]-3,4-dihydroxyoxolan-2-one
SMILESO=C1O[C@@H]([C@]2(O)C(O)S2=O)[C@@H](O)[C@H]1O
InChIInChI=1S/C6H8O7S/c7-1-2(8)4(9)13-3(1)6(11)5(10)14(6)12/h1-3,5,7-8,10-11H/t1-,2+,3+,5?,6+,14?/m0/s1
InChIKeyNSUDDKAHBNNZRU-LIURXFHYSA-N
XLogP-3.60
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.19
LogP ≤ 5-3.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R)-5-[(2R)-2,3-dihydroxy-1-oxothiiran-2-yl]-3,4-dihydroxyoxolan-2-one?
The IUPAC name of (3R,4S,5R)-5-[(2R)-2,3-dihydroxy-1-oxothiiran-2-yl]-3,4-dihydroxyoxolan-2-one (CID 57039649) is (3R,4S,5R)-5-[(2R)-2,3-dihydroxy-1-oxothiiran-2-yl]-3,4-dihydroxyoxolan-2-one.
What is the SMILES notation for (3R,4S,5R)-5-[(2R)-2,3-dihydroxy-1-oxothiiran-2-yl]-3,4-dihydroxyoxolan-2-one?
The canonical SMILES for (3R,4S,5R)-5-[(2R)-2,3-dihydroxy-1-oxothiiran-2-yl]-3,4-dihydroxyoxolan-2-one is O=C1O[C@@H]([C@]2(O)C(O)S2=O)[C@@H](O)[C@H]1O.
What is the InChIKey of (3R,4S,5R)-5-[(2R)-2,3-dihydroxy-1-oxothiiran-2-yl]-3,4-dihydroxyoxolan-2-one?
The InChIKey is NSUDDKAHBNNZRU-LIURXFHYSA-N. The full InChI is InChI=1S/C6H8O7S/c7-1-2(8)4(9)13-3(1)6(11)5(10)14(6)12/h1-3,5,7-8,10-11H/t1-,2+,3+,5?,6+,14?/m0/s1.
What are the key properties of (3R,4S,5R)-5-[(2R)-2,3-dihydroxy-1-oxothiiran-2-yl]-3,4-dihydroxyoxolan-2-one?
(3R,4S,5R)-5-[(2R)-2,3-dihydroxy-1-oxothiiran-2-yl]-3,4-dihydroxyoxolan-2-one has a molecular weight of 224.19 g/mol, XLogP of -3.60, 1 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R)-5-[(2R)-2,3-dihydroxy-1-oxothiiran-2-yl]-3,4-dihydroxyoxolan-2-one is sourced from PubChem (CID 57039649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).