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

C12H20O4S2 — CID 118888801

IUPACmethyl 6-(1,3-dithiolan-2-yl)-4-hydroxy-3,5-dimethyloxane-2-carboxylate
SMILESCOC(=O)C1OC(C2SCCS2)C(C)C(O)C1C
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
InChIKeyRACNJBTVNUSKKU-UHFFFAOYSA-N
MW292.42 g/mol
LogP1.37
Rot. Bonds2

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

methyl 6-(1,3-dithiolan-2-yl)-4-hydroxy-3,5-dimethyloxane-2-carboxylate (PubChem CID 118888801) has the molecular formula C12H20O4S2 and a molecular weight of 292.42 g/mol. Its IUPAC name is methyl 6-(1,3-dithiolan-2-yl)-4-hydroxy-3,5-dimethyloxane-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-(1,3-dithiolan-2-yl)-4-hydroxy-3,5-dimethyloxane-2-carboxylate
PubChem CID118888801
Molecular FormulaC12H20O4S2
Molecular Weight292.42 g/mol
Exact Mass292.08
IUPAC Namemethyl 6-(1,3-dithiolan-2-yl)-4-hydroxy-3,5-dimethyloxane-2-carboxylate
SMILESCOC(=O)C1OC(C2SCCS2)C(C)C(O)C1C
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
InChIKeyRACNJBTVNUSKKU-UHFFFAOYSA-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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Related Compounds

(3S,4S)-3-[(1R)-3-(1,3-dithian-2-yl)-1-hydroxy-3-methylbutyl]-4-hydroxyoxolan-2-one
CID 11098823
(3S,4S)-3-[(1S)-3-(1,3-dithian-2-yl)-1-hydroxy-3-methylbutyl]-4-hydroxyoxolan-2-one
CID 11023182
methyl (2S)-2-hydroxy-2-[(6S,7R,9R)-6,7,9-trimethyl-8-oxa-1,4-dithiaspiro[4.5]decan-9-yl]acetate
CID 90207878
methyl (4S)-6-(1,3-dithiolan-2-yl)-4-hydroxy-3,5-dimethyloxane-2-carboxylate
CID 118888782
1,3-Dithiolan-2-yl 4-hydroxy-3,5-dimethyloxane-2-carboxylate
CID 130337783
2-(1,3-Dithiolan-2-yl)-4-hydroxy-3,5-dimethyloxane-2-carboxylic acid
CID 130337784
methyl (2S,3R,4S,5S,6R)-6-(1,3-dithiolan-2-yl)-4-hydroxy-3,5-dimethyloxane-2-carboxylate
CID 130359489
methyl (2S,3R,4S,5S)-6-(1,3-dithiolan-2-yl)-4-hydroxy-3,5-dimethyloxane-2-carboxylate
CID 130360574
methyl (3R,4S,6R)-6-ethylsulfanyl-4-hydroxy-3,5-dimethyloxane-2-carboxylate;methyl (3R,4S,6R)-6-ethylsulfanyl-3,4,5-trimethyloxane-2-carboxylate
CID 158230260
2-Tert-butylsulfanyl-4-hydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid;methane
CID 162104760
methyl (2S)-2-hydroxy-2-[(6S,7R,9R)-9-hydroxy-6,7-dimethyl-8-oxa-1,4-dithiaspiro[4.5]decan-9-yl]acetate
CID 10946774
(3R,4R,5R)-5-[(1S)-1-(1,3-dithian-2-yl)ethyl]-3-hydroxy-4-methyloxolan-2-one
CID 11254043

Frequently Asked Questions

What is the IUPAC name of methyl 6-(1,3-dithiolan-2-yl)-4-hydroxy-3,5-dimethyloxane-2-carboxylate?
The IUPAC name of methyl 6-(1,3-dithiolan-2-yl)-4-hydroxy-3,5-dimethyloxane-2-carboxylate (CID 118888801) is methyl 6-(1,3-dithiolan-2-yl)-4-hydroxy-3,5-dimethyloxane-2-carboxylate.
What is the SMILES notation for methyl 6-(1,3-dithiolan-2-yl)-4-hydroxy-3,5-dimethyloxane-2-carboxylate?
The canonical SMILES for methyl 6-(1,3-dithiolan-2-yl)-4-hydroxy-3,5-dimethyloxane-2-carboxylate is COC(=O)C1OC(C2SCCS2)C(C)C(O)C1C.
What is the InChIKey of methyl 6-(1,3-dithiolan-2-yl)-4-hydroxy-3,5-dimethyloxane-2-carboxylate?
The InChIKey is RACNJBTVNUSKKU-UHFFFAOYSA-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.
What are the key properties of methyl 6-(1,3-dithiolan-2-yl)-4-hydroxy-3,5-dimethyloxane-2-carboxylate?
methyl 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 6-(1,3-dithiolan-2-yl)-4-hydroxy-3,5-dimethyloxane-2-carboxylate is sourced from PubChem (CID 118888801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).