methyl (3aS,4R,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole-4-carboxylate

C9H14O4S — CID 69419189

IUPACmethyl (3aS,4R,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole-4-carboxylate
SMILESCOC(=O)[C@@H]1SC[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C9H14O4S/c1-9(2)12-5-4-14-7(6(5)13-9)8(10)11-3/h5-7H,4H2,1-3H3/t5-,6-,7+/m0/s1
InChIKeyFWYUMKOUHZVSQG-LYFYHCNISA-N
MW218.27 g/mol
LogP0.79
Rot. Bonds1

About methyl (3aS,4R,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole-4-carboxylate

methyl (3aS,4R,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole-4-carboxylate (PubChem CID 69419189) has the molecular formula C9H14O4S and a molecular weight of 218.27 g/mol. Its IUPAC name is methyl (3aS,4R,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole-4-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,4R,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole-4-carboxylate
PubChem CID69419189
Molecular FormulaC9H14O4S
Molecular Weight218.27 g/mol
Exact Mass218.06
IUPAC Namemethyl (3aS,4R,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole-4-carboxylate
SMILESCOC(=O)[C@@H]1SC[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C9H14O4S/c1-9(2)12-5-4-14-7(6(5)13-9)8(10)11-3/h5-7H,4H2,1-3H3/t5-,6-,7+/m0/s1
InChIKeyFWYUMKOUHZVSQG-LYFYHCNISA-N
XLogP0.79
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.27
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (3aS,4R,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3aS,4R,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole-4-carboxylate?
The IUPAC name of methyl (3aS,4R,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole-4-carboxylate (CID 69419189) is methyl (3aS,4R,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole-4-carboxylate.
What is the SMILES notation for methyl (3aS,4R,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole-4-carboxylate?
The canonical SMILES for methyl (3aS,4R,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole-4-carboxylate is COC(=O)[C@@H]1SC[C@@H]2OC(C)(C)O[C@@H]21.
What is the InChIKey of methyl (3aS,4R,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole-4-carboxylate?
The InChIKey is FWYUMKOUHZVSQG-LYFYHCNISA-N. The full InChI is InChI=1S/C9H14O4S/c1-9(2)12-5-4-14-7(6(5)13-9)8(10)11-3/h5-7H,4H2,1-3H3/t5-,6-,7+/m0/s1.
What are the key properties of methyl (3aS,4R,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole-4-carboxylate?
methyl (3aS,4R,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole-4-carboxylate has a molecular weight of 218.27 g/mol, XLogP of 0.79, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,4R,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole-4-carboxylate is sourced from PubChem (CID 69419189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).