ethyl (2S,3R)-3-hydroxy-3-methyl-2-thiophen-3-yloxolane-2-carboxylate

C12H16O4S — CID 122379682

IUPACethyl (2S,3R)-3-hydroxy-3-methyl-2-thiophen-3-yloxolane-2-carboxylate
SMILESCCOC(=O)[C@@]1(c2ccsc2)OCC[C@@]1(C)O
InChIInChI=1S/C12H16O4S/c1-3-15-10(13)12(9-4-7-17-8-9)11(2,14)5-6-16-12/h4,7-8,14H,3,5-6H2,1-2H3/t11-,12-/m1/s1
InChIKeyZTRYCBVETRLQCW-VXGBXAGGSA-N
MW256.32 g/mol
LogP1.68
Rot. Bonds3

About ethyl (2S,3R)-3-hydroxy-3-methyl-2-thiophen-3-yloxolane-2-carboxylate

ethyl (2S,3R)-3-hydroxy-3-methyl-2-thiophen-3-yloxolane-2-carboxylate (PubChem CID 122379682) has the molecular formula C12H16O4S and a molecular weight of 256.32 g/mol. Its IUPAC name is ethyl (2S,3R)-3-hydroxy-3-methyl-2-thiophen-3-yloxolane-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3R)-3-hydroxy-3-methyl-2-thiophen-3-yloxolane-2-carboxylate
PubChem CID122379682
Molecular FormulaC12H16O4S
Molecular Weight256.32 g/mol
Exact Mass256.08
IUPAC Nameethyl (2S,3R)-3-hydroxy-3-methyl-2-thiophen-3-yloxolane-2-carboxylate
SMILESCCOC(=O)[C@@]1(c2ccsc2)OCC[C@@]1(C)O
InChIInChI=1S/C12H16O4S/c1-3-15-10(13)12(9-4-7-17-8-9)11(2,14)5-6-16-12/h4,7-8,14H,3,5-6H2,1-2H3/t11-,12-/m1/s1
InChIKeyZTRYCBVETRLQCW-VXGBXAGGSA-N
XLogP1.68
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.32
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3R)-3-hydroxy-3-methyl-2-thiophen-3-yloxolane-2-carboxylate?
The IUPAC name of ethyl (2S,3R)-3-hydroxy-3-methyl-2-thiophen-3-yloxolane-2-carboxylate (CID 122379682) is ethyl (2S,3R)-3-hydroxy-3-methyl-2-thiophen-3-yloxolane-2-carboxylate.
What is the SMILES notation for ethyl (2S,3R)-3-hydroxy-3-methyl-2-thiophen-3-yloxolane-2-carboxylate?
The canonical SMILES for ethyl (2S,3R)-3-hydroxy-3-methyl-2-thiophen-3-yloxolane-2-carboxylate is CCOC(=O)[C@@]1(c2ccsc2)OCC[C@@]1(C)O.
What is the InChIKey of ethyl (2S,3R)-3-hydroxy-3-methyl-2-thiophen-3-yloxolane-2-carboxylate?
The InChIKey is ZTRYCBVETRLQCW-VXGBXAGGSA-N. The full InChI is InChI=1S/C12H16O4S/c1-3-15-10(13)12(9-4-7-17-8-9)11(2,14)5-6-16-12/h4,7-8,14H,3,5-6H2,1-2H3/t11-,12-/m1/s1.
What are the key properties of ethyl (2S,3R)-3-hydroxy-3-methyl-2-thiophen-3-yloxolane-2-carboxylate?
ethyl (2S,3R)-3-hydroxy-3-methyl-2-thiophen-3-yloxolane-2-carboxylate has a molecular weight of 256.32 g/mol, XLogP of 1.68, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3R)-3-hydroxy-3-methyl-2-thiophen-3-yloxolane-2-carboxylate is sourced from PubChem (CID 122379682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).