methyl (4aR,7aR)-3-methyl-4a,6,7,7a-tetrahydrofuro[2,3-b][1,4]oxathiine-2-carboxylate

C9H12O4S — CID 102396777

IUPACmethyl (4aR,7aR)-3-methyl-4a,6,7,7a-tetrahydrofuro[2,3-b][1,4]oxathiine-2-carboxylate
SMILESCOC(=O)C1=C(C)O[C@H]2OCC[C@H]2S1
InChIInChI=1S/C9H12O4S/c1-5-7(8(10)11-2)14-6-3-4-12-9(6)13-5/h6,9H,3-4H2,1-2H3/t6-,9-/m1/s1
InChIKeyISNCFIZBRFKCTE-HZGVNTEJSA-N
MW216.26 g/mol
LogP1.27
Rot. Bonds1

About methyl (4aR,7aR)-3-methyl-4a,6,7,7a-tetrahydrofuro[2,3-b][1,4]oxathiine-2-carboxylate

methyl (4aR,7aR)-3-methyl-4a,6,7,7a-tetrahydrofuro[2,3-b][1,4]oxathiine-2-carboxylate (PubChem CID 102396777) has the molecular formula C9H12O4S and a molecular weight of 216.26 g/mol. Its IUPAC name is methyl (4aR,7aR)-3-methyl-4a,6,7,7a-tetrahydrofuro[2,3-b][1,4]oxathiine-2-carboxylate.

Molecular Properties

Compound Namemethyl (4aR,7aR)-3-methyl-4a,6,7,7a-tetrahydrofuro[2,3-b][1,4]oxathiine-2-carboxylate
PubChem CID102396777
Molecular FormulaC9H12O4S
Molecular Weight216.26 g/mol
Exact Mass216.05
IUPAC Namemethyl (4aR,7aR)-3-methyl-4a,6,7,7a-tetrahydrofuro[2,3-b][1,4]oxathiine-2-carboxylate
SMILESCOC(=O)C1=C(C)O[C@H]2OCC[C@H]2S1
InChIInChI=1S/C9H12O4S/c1-5-7(8(10)11-2)14-6-3-4-12-9(6)13-5/h6,9H,3-4H2,1-2H3/t6-,9-/m1/s1
InChIKeyISNCFIZBRFKCTE-HZGVNTEJSA-N
XLogP1.27
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.26
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (4aR,7aR)-3-methyl-4a,6,7,7a-tetrahydrofuro[2,3-b][1,4]oxathiine-2-carboxylate with MolForge

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Related Compounds

methyl 2-methyl-4,5,6,7a-tetrahydro-3aH-furo[2,3-b]pyran-3-carboxylate
CID 11159928
methyl 2-ethoxy-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxylate
CID 10398480
dimethyl thiirene-2,3-dicarboxylate
CID 71322546
methyl 3-methyl-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate
CID 147502721
methyl (Z)-3-(4-acetyl-5-methyl-1,3-oxathiol-2-yl)prop-2-enoate
CID 10398877
methyl 4-methyl-3-(oxolane-2-carbonylamino)thiophene-2-carboxylate
CID 114916149
methyl (11S,15R)-8-hydroxy-14,16-dioxatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8-pentaene-9-carboxylate
CID 71812452
methyl 4-amino-5-[[(2S)-oxetan-2-yl]methylamino]thiophene-2-carboxylate
CID 164544883
methyl 5-[[(1S)-1-[(2R)-oxolan-2-yl]ethyl]carbamoyl]thiophene-2-carboxylate
CID 35252676
dimethyl 2-(4-methylphenyl)-1,3-dithiole-4,5-dicarboxylate
CID 141375602
dimethyl 5-methyl-2,3-dihydrofuran-2,4-dicarboxylate
CID 15310424
dimethyl 3-methyl-5-(oxolane-2-carbonylamino)thiophene-2,4-dicarboxylate
CID 2862167

Frequently Asked Questions

What is the IUPAC name of methyl (4aR,7aR)-3-methyl-4a,6,7,7a-tetrahydrofuro[2,3-b][1,4]oxathiine-2-carboxylate?
The IUPAC name of methyl (4aR,7aR)-3-methyl-4a,6,7,7a-tetrahydrofuro[2,3-b][1,4]oxathiine-2-carboxylate (CID 102396777) is methyl (4aR,7aR)-3-methyl-4a,6,7,7a-tetrahydrofuro[2,3-b][1,4]oxathiine-2-carboxylate.
What is the SMILES notation for methyl (4aR,7aR)-3-methyl-4a,6,7,7a-tetrahydrofuro[2,3-b][1,4]oxathiine-2-carboxylate?
The canonical SMILES for methyl (4aR,7aR)-3-methyl-4a,6,7,7a-tetrahydrofuro[2,3-b][1,4]oxathiine-2-carboxylate is COC(=O)C1=C(C)O[C@H]2OCC[C@H]2S1.
What is the InChIKey of methyl (4aR,7aR)-3-methyl-4a,6,7,7a-tetrahydrofuro[2,3-b][1,4]oxathiine-2-carboxylate?
The InChIKey is ISNCFIZBRFKCTE-HZGVNTEJSA-N. The full InChI is InChI=1S/C9H12O4S/c1-5-7(8(10)11-2)14-6-3-4-12-9(6)13-5/h6,9H,3-4H2,1-2H3/t6-,9-/m1/s1.
What are the key properties of methyl (4aR,7aR)-3-methyl-4a,6,7,7a-tetrahydrofuro[2,3-b][1,4]oxathiine-2-carboxylate?
methyl (4aR,7aR)-3-methyl-4a,6,7,7a-tetrahydrofuro[2,3-b][1,4]oxathiine-2-carboxylate has a molecular weight of 216.26 g/mol, XLogP of 1.27, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4aR,7aR)-3-methyl-4a,6,7,7a-tetrahydrofuro[2,3-b][1,4]oxathiine-2-carboxylate is sourced from PubChem (CID 102396777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).