methyl (2R,3R,4aR,5S,7aR)-2,3-dimethoxy-2,3-dimethyl-4a,5,7,7a-tetrahydrothieno[3,4-b][1,4]dioxine-5-carboxylate

C12H20O6S — CID 162409782

IUPACmethyl (2R,3R,4aR,5S,7aR)-2,3-dimethoxy-2,3-dimethyl-4a,5,7,7a-tetrahydrothieno[3,4-b][1,4]dioxine-5-carboxylate
SMILESCOC(=O)[C@H]1SC[C@@H]2O[C@@](C)(OC)[C@](C)(OC)O[C@H]21
InChIInChI=1S/C12H20O6S/c1-11(15-4)12(2,16-5)18-8-7(17-11)6-19-9(8)10(13)14-3/h7-9H,6H2,1-5H3/t7-,8+,9-,11+,12+/m0/s1
InChIKeyINQXWUVYEVROIC-ORZSEXNPSA-N
MW292.35 g/mol
LogP0.78
Rot. Bonds3

About methyl (2R,3R,4aR,5S,7aR)-2,3-dimethoxy-2,3-dimethyl-4a,5,7,7a-tetrahydrothieno[3,4-b][1,4]dioxine-5-carboxylate

methyl (2R,3R,4aR,5S,7aR)-2,3-dimethoxy-2,3-dimethyl-4a,5,7,7a-tetrahydrothieno[3,4-b][1,4]dioxine-5-carboxylate (PubChem CID 162409782) has the molecular formula C12H20O6S and a molecular weight of 292.35 g/mol. Its IUPAC name is methyl (2R,3R,4aR,5S,7aR)-2,3-dimethoxy-2,3-dimethyl-4a,5,7,7a-tetrahydrothieno[3,4-b][1,4]dioxine-5-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3R,4aR,5S,7aR)-2,3-dimethoxy-2,3-dimethyl-4a,5,7,7a-tetrahydrothieno[3,4-b][1,4]dioxine-5-carboxylate
PubChem CID162409782
Molecular FormulaC12H20O6S
Molecular Weight292.35 g/mol
Exact Mass292.10
IUPAC Namemethyl (2R,3R,4aR,5S,7aR)-2,3-dimethoxy-2,3-dimethyl-4a,5,7,7a-tetrahydrothieno[3,4-b][1,4]dioxine-5-carboxylate
SMILESCOC(=O)[C@H]1SC[C@@H]2O[C@@](C)(OC)[C@](C)(OC)O[C@H]21
InChIInChI=1S/C12H20O6S/c1-11(15-4)12(2,16-5)18-8-7(17-11)6-19-9(8)10(13)14-3/h7-9H,6H2,1-5H3/t7-,8+,9-,11+,12+/m0/s1
InChIKeyINQXWUVYEVROIC-ORZSEXNPSA-N
XLogP0.78
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.35
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl (2R,3R,4aR,5S,7aR)-2,3-dimethoxy-2,3-dimethyl-4a,5,7,7a-tetrahydrothieno[3,4-b][1,4]dioxine-5-carboxylate with MolForge

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Related Compounds

[(4S,7S)-4-ethylsulfanyl-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate
CID 135038516
[(3aR,6S,7S,7aR)-7-fluoro-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-thiopyrano[2,3-d][1,3]dioxol-6-yl] acetate
CID 101537233
Methyl 2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole-4-carboxylate
CID 58840825
[(3aS,4R,6R,7R,7aS)-6-ethylsulfanyl-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] 4-oxopentanoate
CID 67420045
(3aS,4R,6aR)-2,2-dimethyltetrahydrothieno[3,4-d][1,3]dioxole-4-carboxylic acid methyl ester
CID 69419189
(3aS,4S,6aR)-2,2-dimethyltetrahydrothieno[3,4-d][1,3]dioxole-4-carboxylic acid methyl ester
CID 69420203
[(3aR,4S,6S,7S,7aR)-4-ethylsulfanyl-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate
CID 10661186
(3aR,4S,7aR)-4-tert-butylsulfanyl-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-one
CID 10934228
[(3aR,4S,6R,7S,7aR)-2-ethoxy-6-ethylsulfanyl-2,4-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate
CID 11427195
[(3aR,4S,6R,7S,7aR)-6-ethylsulfanyl-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate
CID 11644981
[(3aR,4S,6S,7S,7aR)-2,2,6-trimethyl-4-propan-2-ylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate
CID 16757203
Diethyl 2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]dioxine-5,7-dicarboxylate
CID 101676058

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R,4aR,5S,7aR)-2,3-dimethoxy-2,3-dimethyl-4a,5,7,7a-tetrahydrothieno[3,4-b][1,4]dioxine-5-carboxylate?
The IUPAC name of methyl (2R,3R,4aR,5S,7aR)-2,3-dimethoxy-2,3-dimethyl-4a,5,7,7a-tetrahydrothieno[3,4-b][1,4]dioxine-5-carboxylate (CID 162409782) is methyl (2R,3R,4aR,5S,7aR)-2,3-dimethoxy-2,3-dimethyl-4a,5,7,7a-tetrahydrothieno[3,4-b][1,4]dioxine-5-carboxylate.
What is the SMILES notation for methyl (2R,3R,4aR,5S,7aR)-2,3-dimethoxy-2,3-dimethyl-4a,5,7,7a-tetrahydrothieno[3,4-b][1,4]dioxine-5-carboxylate?
The canonical SMILES for methyl (2R,3R,4aR,5S,7aR)-2,3-dimethoxy-2,3-dimethyl-4a,5,7,7a-tetrahydrothieno[3,4-b][1,4]dioxine-5-carboxylate is COC(=O)[C@H]1SC[C@@H]2O[C@@](C)(OC)[C@](C)(OC)O[C@H]21.
What is the InChIKey of methyl (2R,3R,4aR,5S,7aR)-2,3-dimethoxy-2,3-dimethyl-4a,5,7,7a-tetrahydrothieno[3,4-b][1,4]dioxine-5-carboxylate?
The InChIKey is INQXWUVYEVROIC-ORZSEXNPSA-N. The full InChI is InChI=1S/C12H20O6S/c1-11(15-4)12(2,16-5)18-8-7(17-11)6-19-9(8)10(13)14-3/h7-9H,6H2,1-5H3/t7-,8+,9-,11+,12+/m0/s1.
What are the key properties of methyl (2R,3R,4aR,5S,7aR)-2,3-dimethoxy-2,3-dimethyl-4a,5,7,7a-tetrahydrothieno[3,4-b][1,4]dioxine-5-carboxylate?
methyl (2R,3R,4aR,5S,7aR)-2,3-dimethoxy-2,3-dimethyl-4a,5,7,7a-tetrahydrothieno[3,4-b][1,4]dioxine-5-carboxylate has a molecular weight of 292.35 g/mol, XLogP of 0.78, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R,4aR,5S,7aR)-2,3-dimethoxy-2,3-dimethyl-4a,5,7,7a-tetrahydrothieno[3,4-b][1,4]dioxine-5-carboxylate is sourced from PubChem (CID 162409782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).