methyl (3aS,7aR)-7-ethyl-2,2-dimethyl-7aH-1,3-benzodioxole-3a-carboxylate

C13H18O4 — CID 102212999

IUPACmethyl (3aS,7aR)-7-ethyl-2,2-dimethyl-7aH-1,3-benzodioxole-3a-carboxylate
SMILESCCC1=CC=C[C@]2(C(=O)OC)OC(C)(C)O[C@H]12
InChIInChI=1S/C13H18O4/c1-5-9-7-6-8-13(11(14)15-4)10(9)16-12(2,3)17-13/h6-8,10H,5H2,1-4H3/t10-,13+/m1/s1
InChIKeyUARKUKRDFFZUFW-MFKMUULPSA-N
MW238.28 g/mol
LogP1.96
Rot. Bonds2

About methyl (3aS,7aR)-7-ethyl-2,2-dimethyl-7aH-1,3-benzodioxole-3a-carboxylate

methyl (3aS,7aR)-7-ethyl-2,2-dimethyl-7aH-1,3-benzodioxole-3a-carboxylate (PubChem CID 102212999) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is methyl (3aS,7aR)-7-ethyl-2,2-dimethyl-7aH-1,3-benzodioxole-3a-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,7aR)-7-ethyl-2,2-dimethyl-7aH-1,3-benzodioxole-3a-carboxylate
PubChem CID102212999
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Namemethyl (3aS,7aR)-7-ethyl-2,2-dimethyl-7aH-1,3-benzodioxole-3a-carboxylate
SMILESCCC1=CC=C[C@]2(C(=O)OC)OC(C)(C)O[C@H]12
InChIInChI=1S/C13H18O4/c1-5-9-7-6-8-13(11(14)15-4)10(9)16-12(2,3)17-13/h6-8,10H,5H2,1-4H3/t10-,13+/m1/s1
InChIKeyUARKUKRDFFZUFW-MFKMUULPSA-N
XLogP1.96
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (3aS,7aR)-7-ethyl-2,2-dimethyl-7aH-1,3-benzodioxole-3a-carboxylate with MolForge

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Related Compounds

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methyl 2-ethyl-3-methyl-3-phenyloxirane-2-carboxylate
CID 14984831
methyl 4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-6-carboxylate
CID 12719564
methyl 3-ethyl-2-(4-methylphenyl)oxirane-2-carboxylate
CID 23083549
methyl 3-ethyl-2,3-dimethyloxirane-2-carboxylate
CID 12916411
dimethyl 1,2-dihydroxycyclohexa-3,5-diene-1,3-dicarboxylate
CID 67068970
dimethyl 5-ethyl-4-methylidene-2-phenyloxolane-3,3-dicarboxylate
CID 101161340
methyl 5-ethylcyclopenta-1,3-diene-1-carboxylate
CID 176533311
methyl 3-methyloxaziridine-3-carboxylate
CID 54398424
methyl 4,4-diethyl-1-methylcyclohexa-2,5-diene-1-carboxylate
CID 57413274
bis(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl) propanedioate
CID 129027488

Frequently Asked Questions

What is the IUPAC name of methyl (3aS,7aR)-7-ethyl-2,2-dimethyl-7aH-1,3-benzodioxole-3a-carboxylate?
The IUPAC name of methyl (3aS,7aR)-7-ethyl-2,2-dimethyl-7aH-1,3-benzodioxole-3a-carboxylate (CID 102212999) is methyl (3aS,7aR)-7-ethyl-2,2-dimethyl-7aH-1,3-benzodioxole-3a-carboxylate.
What is the SMILES notation for methyl (3aS,7aR)-7-ethyl-2,2-dimethyl-7aH-1,3-benzodioxole-3a-carboxylate?
The canonical SMILES for methyl (3aS,7aR)-7-ethyl-2,2-dimethyl-7aH-1,3-benzodioxole-3a-carboxylate is CCC1=CC=C[C@]2(C(=O)OC)OC(C)(C)O[C@H]12.
What is the InChIKey of methyl (3aS,7aR)-7-ethyl-2,2-dimethyl-7aH-1,3-benzodioxole-3a-carboxylate?
The InChIKey is UARKUKRDFFZUFW-MFKMUULPSA-N. The full InChI is InChI=1S/C13H18O4/c1-5-9-7-6-8-13(11(14)15-4)10(9)16-12(2,3)17-13/h6-8,10H,5H2,1-4H3/t10-,13+/m1/s1.
What are the key properties of methyl (3aS,7aR)-7-ethyl-2,2-dimethyl-7aH-1,3-benzodioxole-3a-carboxylate?
methyl (3aS,7aR)-7-ethyl-2,2-dimethyl-7aH-1,3-benzodioxole-3a-carboxylate has a molecular weight of 238.28 g/mol, XLogP of 1.96, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,7aR)-7-ethyl-2,2-dimethyl-7aH-1,3-benzodioxole-3a-carboxylate is sourced from PubChem (CID 102212999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).