[(2R,3R,4R,5S)-4,5-diacetyloxy-2-[(2R)-thiiran-2-yl]oxolan-3-yl] acetate

C12H16O7S — CID 101047069

IUPAC[(2R,3R,4R,5S)-4,5-diacetyloxy-2-[(2R)-thiiran-2-yl]oxolan-3-yl] acetate
SMILESCC(=O)O[C@@H]1O[C@@H]([C@@H]2CS2)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C12H16O7S/c1-5(13)16-10-9(8-4-20-8)19-12(18-7(3)15)11(10)17-6(2)14/h8-12H,4H2,1-3H3/t8-,9-,10-,11+,12+/m0/s1
InChIKeyMWHQLTKTDDIJEC-KKJSVHSVSA-N
MW304.32 g/mol
LogP0.25
Rot. Bonds4

About [(2R,3R,4R,5S)-4,5-diacetyloxy-2-[(2R)-thiiran-2-yl]oxolan-3-yl] acetate

[(2R,3R,4R,5S)-4,5-diacetyloxy-2-[(2R)-thiiran-2-yl]oxolan-3-yl] acetate (PubChem CID 101047069) has the molecular formula C12H16O7S and a molecular weight of 304.32 g/mol. Its IUPAC name is [(2R,3R,4R,5S)-4,5-diacetyloxy-2-[(2R)-thiiran-2-yl]oxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5S)-4,5-diacetyloxy-2-[(2R)-thiiran-2-yl]oxolan-3-yl] acetate
PubChem CID101047069
Molecular FormulaC12H16O7S
Molecular Weight304.32 g/mol
Exact Mass304.06
IUPAC Name[(2R,3R,4R,5S)-4,5-diacetyloxy-2-[(2R)-thiiran-2-yl]oxolan-3-yl] acetate
SMILESCC(=O)O[C@@H]1O[C@@H]([C@@H]2CS2)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C12H16O7S/c1-5(13)16-10-9(8-4-20-8)19-12(18-7(3)15)11(10)17-6(2)14/h8-12H,4H2,1-3H3/t8-,9-,10-,11+,12+/m0/s1
InChIKeyMWHQLTKTDDIJEC-KKJSVHSVSA-N
XLogP0.25
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.32
LogP ≤ 50.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

[(2R,3R,4R,5R)-4,5-diacetyloxy-2-[(2R)-thiiran-2-yl]oxolan-3-yl] acetate
CID 101047070
[(2S,3S,4R,5S)-4,5,6-triacetyloxy-2-cyclopropyloxan-3-yl] acetate
CID 162462670
[(2S,5S)-2,3,5,6-tetraacetyloxyoxan-4-yl] acetate
CID 134940268
[(1S,2S,3S,4R,5S)-3,4,7-triacetyloxy-6,8-dioxabicyclo[3.2.1]octan-2-yl] acetate
CID 170851468
[(2R,3S,4S,5R)-4,5-diacetyloxy-2-methyloxolan-3-yl] acetate
CID 70178929
[(2R,3R,4R,5R)-4,5-diacetyloxy-2-methyloxolan-3-yl] acetate
CID 34174531
[(2R,3S,4R,5R,6R)-4,5,6-triacetyloxy-2-methyloxan-3-yl] acetate
CID 70005151
[(3R,4S,6S)-4,5,6-triacetyloxy-2-methyloxan-3-yl] acetate
CID 71196175
[(5S)-4,5,6-triacetyloxy-2-methyloxan-3-yl] acetate
CID 126692010
[(3S,4S)-4,5,6-triacetyloxy-2-methyloxan-3-yl] acetate
CID 70841955
[(2S,4S,5S,6S)-4,5,6-triacetyloxy-2-methyloxan-3-yl] acetate
CID 44629963
[(2S,3S,5R)-4,5,6-triacetyloxy-2-methyloxan-3-yl] acetate
CID 70923261

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S)-4,5-diacetyloxy-2-[(2R)-thiiran-2-yl]oxolan-3-yl] acetate?
The IUPAC name of [(2R,3R,4R,5S)-4,5-diacetyloxy-2-[(2R)-thiiran-2-yl]oxolan-3-yl] acetate (CID 101047069) is [(2R,3R,4R,5S)-4,5-diacetyloxy-2-[(2R)-thiiran-2-yl]oxolan-3-yl] acetate.
What is the SMILES notation for [(2R,3R,4R,5S)-4,5-diacetyloxy-2-[(2R)-thiiran-2-yl]oxolan-3-yl] acetate?
The canonical SMILES for [(2R,3R,4R,5S)-4,5-diacetyloxy-2-[(2R)-thiiran-2-yl]oxolan-3-yl] acetate is CC(=O)O[C@@H]1O[C@@H]([C@@H]2CS2)[C@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4R,5S)-4,5-diacetyloxy-2-[(2R)-thiiran-2-yl]oxolan-3-yl] acetate?
The InChIKey is MWHQLTKTDDIJEC-KKJSVHSVSA-N. The full InChI is InChI=1S/C12H16O7S/c1-5(13)16-10-9(8-4-20-8)19-12(18-7(3)15)11(10)17-6(2)14/h8-12H,4H2,1-3H3/t8-,9-,10-,11+,12+/m0/s1.
What are the key properties of [(2R,3R,4R,5S)-4,5-diacetyloxy-2-[(2R)-thiiran-2-yl]oxolan-3-yl] acetate?
[(2R,3R,4R,5S)-4,5-diacetyloxy-2-[(2R)-thiiran-2-yl]oxolan-3-yl] acetate has a molecular weight of 304.32 g/mol, XLogP of 0.25, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5S)-4,5-diacetyloxy-2-[(2R)-thiiran-2-yl]oxolan-3-yl] acetate is sourced from PubChem (CID 101047069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).