ethyl (2R,5S)-5-methoxycarbonyloxy-1,3-oxathiolane-2-carboxylate

C8H12O6S — CID 15462284

IUPACethyl (2R,5S)-5-methoxycarbonyloxy-1,3-oxathiolane-2-carboxylate
SMILESCCOC(=O)[C@@H]1O[C@H](OC(=O)OC)CS1
InChIInChI=1S/C8H12O6S/c1-3-12-6(9)7-13-5(4-15-7)14-8(10)11-2/h5,7H,3-4H2,1-2H3/t5-,7-/m1/s1
InChIKeyGPGRCBSDJWSKRZ-IYSWYEEDSA-N
MW236.24 g/mol
LogP0.75
Rot. Bonds3

About ethyl (2R,5S)-5-methoxycarbonyloxy-1,3-oxathiolane-2-carboxylate

ethyl (2R,5S)-5-methoxycarbonyloxy-1,3-oxathiolane-2-carboxylate (PubChem CID 15462284) has the molecular formula C8H12O6S and a molecular weight of 236.24 g/mol. Its IUPAC name is ethyl (2R,5S)-5-methoxycarbonyloxy-1,3-oxathiolane-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R,5S)-5-methoxycarbonyloxy-1,3-oxathiolane-2-carboxylate
PubChem CID15462284
Molecular FormulaC8H12O6S
Molecular Weight236.24 g/mol
Exact Mass236.04
IUPAC Nameethyl (2R,5S)-5-methoxycarbonyloxy-1,3-oxathiolane-2-carboxylate
SMILESCCOC(=O)[C@@H]1O[C@H](OC(=O)OC)CS1
InChIInChI=1S/C8H12O6S/c1-3-12-6(9)7-13-5(4-15-7)14-8(10)11-2/h5,7H,3-4H2,1-2H3/t5-,7-/m1/s1
InChIKeyGPGRCBSDJWSKRZ-IYSWYEEDSA-N
XLogP0.75
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.24
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R,5S)-5-methoxycarbonyloxy-1,3-oxathiolane-2-carboxylate?
The IUPAC name of ethyl (2R,5S)-5-methoxycarbonyloxy-1,3-oxathiolane-2-carboxylate (CID 15462284) is ethyl (2R,5S)-5-methoxycarbonyloxy-1,3-oxathiolane-2-carboxylate.
What is the SMILES notation for ethyl (2R,5S)-5-methoxycarbonyloxy-1,3-oxathiolane-2-carboxylate?
The canonical SMILES for ethyl (2R,5S)-5-methoxycarbonyloxy-1,3-oxathiolane-2-carboxylate is CCOC(=O)[C@@H]1O[C@H](OC(=O)OC)CS1.
What is the InChIKey of ethyl (2R,5S)-5-methoxycarbonyloxy-1,3-oxathiolane-2-carboxylate?
The InChIKey is GPGRCBSDJWSKRZ-IYSWYEEDSA-N. The full InChI is InChI=1S/C8H12O6S/c1-3-12-6(9)7-13-5(4-15-7)14-8(10)11-2/h5,7H,3-4H2,1-2H3/t5-,7-/m1/s1.
What are the key properties of ethyl (2R,5S)-5-methoxycarbonyloxy-1,3-oxathiolane-2-carboxylate?
ethyl (2R,5S)-5-methoxycarbonyloxy-1,3-oxathiolane-2-carboxylate has a molecular weight of 236.24 g/mol, XLogP of 0.75, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,5S)-5-methoxycarbonyloxy-1,3-oxathiolane-2-carboxylate is sourced from PubChem (CID 15462284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).