methyl (2S,3R,4S,5S)-6-(1,3-dithiolan-2-yl)-4-hydroxy-3,5-dimethyloxane-2-carboxylate

C12H20O4S2 — CID 130360574

IUPACmethyl (2S,3R,4S,5S)-6-(1,3-dithiolan-2-yl)-4-hydroxy-3,5-dimethyloxane-2-carboxylate
SMILESCOC(=O)[C@H]1OC(C2SCCS2)[C@@H](C)[C@@H](O)[C@H]1C
InChIInChI=1S/C12H20O4S2/c1-6-8(13)7(2)10(12-17-4-5-18-12)16-9(6)11(14)15-3/h6-10,12-13H,4-5H2,1-3H3/t6-,7+,8+,9+,10?/m1/s1
InChIKeyRACNJBTVNUSKKU-YBEHEVOFSA-N
MW292.42 g/mol
LogP1.37
Rot. Bonds2

About methyl (2S,3R,4S,5S)-6-(1,3-dithiolan-2-yl)-4-hydroxy-3,5-dimethyloxane-2-carboxylate

methyl (2S,3R,4S,5S)-6-(1,3-dithiolan-2-yl)-4-hydroxy-3,5-dimethyloxane-2-carboxylate (PubChem CID 130360574) has the molecular formula C12H20O4S2 and a molecular weight of 292.42 g/mol. Its IUPAC name is methyl (2S,3R,4S,5S)-6-(1,3-dithiolan-2-yl)-4-hydroxy-3,5-dimethyloxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3R,4S,5S)-6-(1,3-dithiolan-2-yl)-4-hydroxy-3,5-dimethyloxane-2-carboxylate
PubChem CID130360574
Molecular FormulaC12H20O4S2
Molecular Weight292.42 g/mol
Exact Mass292.08
IUPAC Namemethyl (2S,3R,4S,5S)-6-(1,3-dithiolan-2-yl)-4-hydroxy-3,5-dimethyloxane-2-carboxylate
SMILESCOC(=O)[C@H]1OC(C2SCCS2)[C@@H](C)[C@@H](O)[C@H]1C
InChIInChI=1S/C12H20O4S2/c1-6-8(13)7(2)10(12-17-4-5-18-12)16-9(6)11(14)15-3/h6-10,12-13H,4-5H2,1-3H3/t6-,7+,8+,9+,10?/m1/s1
InChIKeyRACNJBTVNUSKKU-YBEHEVOFSA-N
XLogP1.37
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R,4S,5S)-6-(1,3-dithiolan-2-yl)-4-hydroxy-3,5-dimethyloxane-2-carboxylate?
The IUPAC name of methyl (2S,3R,4S,5S)-6-(1,3-dithiolan-2-yl)-4-hydroxy-3,5-dimethyloxane-2-carboxylate (CID 130360574) is methyl (2S,3R,4S,5S)-6-(1,3-dithiolan-2-yl)-4-hydroxy-3,5-dimethyloxane-2-carboxylate.
What is the SMILES notation for methyl (2S,3R,4S,5S)-6-(1,3-dithiolan-2-yl)-4-hydroxy-3,5-dimethyloxane-2-carboxylate?
The canonical SMILES for methyl (2S,3R,4S,5S)-6-(1,3-dithiolan-2-yl)-4-hydroxy-3,5-dimethyloxane-2-carboxylate is COC(=O)[C@H]1OC(C2SCCS2)[C@@H](C)[C@@H](O)[C@H]1C.
What is the InChIKey of methyl (2S,3R,4S,5S)-6-(1,3-dithiolan-2-yl)-4-hydroxy-3,5-dimethyloxane-2-carboxylate?
The InChIKey is RACNJBTVNUSKKU-YBEHEVOFSA-N. The full InChI is InChI=1S/C12H20O4S2/c1-6-8(13)7(2)10(12-17-4-5-18-12)16-9(6)11(14)15-3/h6-10,12-13H,4-5H2,1-3H3/t6-,7+,8+,9+,10?/m1/s1.
What are the key properties of methyl (2S,3R,4S,5S)-6-(1,3-dithiolan-2-yl)-4-hydroxy-3,5-dimethyloxane-2-carboxylate?
methyl (2S,3R,4S,5S)-6-(1,3-dithiolan-2-yl)-4-hydroxy-3,5-dimethyloxane-2-carboxylate has a molecular weight of 292.42 g/mol, XLogP of 1.37, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R,4S,5S)-6-(1,3-dithiolan-2-yl)-4-hydroxy-3,5-dimethyloxane-2-carboxylate is sourced from PubChem (CID 130360574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).