methyl (3aS,7aR)-7a-ethyl-2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3a-carboxylate

C13H20O3 — CID 135012204

IUPACmethyl (3aS,7aR)-7a-ethyl-2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3a-carboxylate
SMILESCC[C@@]12CCCC[C@]1(C(=O)OC)C=C(C)O2
InChIInChI=1S/C13H20O3/c1-4-13-8-6-5-7-12(13,11(14)15-3)9-10(2)16-13/h9H,4-8H2,1-3H3/t12-,13-/m1/s1
InChIKeyYYWFPMDLJSTKBB-CHWSQXEVSA-N
MW224.30 g/mol
LogP2.80
Rot. Bonds2

About methyl (3aS,7aR)-7a-ethyl-2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3a-carboxylate

methyl (3aS,7aR)-7a-ethyl-2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3a-carboxylate (PubChem CID 135012204) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is methyl (3aS,7aR)-7a-ethyl-2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3a-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,7aR)-7a-ethyl-2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3a-carboxylate
PubChem CID135012204
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Namemethyl (3aS,7aR)-7a-ethyl-2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3a-carboxylate
SMILESCC[C@@]12CCCC[C@]1(C(=O)OC)C=C(C)O2
InChIInChI=1S/C13H20O3/c1-4-13-8-6-5-7-12(13,11(14)15-3)9-10(2)16-13/h9H,4-8H2,1-3H3/t12-,13-/m1/s1
InChIKeyYYWFPMDLJSTKBB-CHWSQXEVSA-N
XLogP2.80
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl (3aS,7aR)-7a-ethyl-2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3a-carboxylate with MolForge

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Related Compounds

methyl (3aS,7aS)-7a-benzyl-2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3a-carboxylate
CID 135012303
methyl 1-[2-(2,4,6-trimethylphenyl)acetyl]cyclopentane-1-carboxylate
CID 67668185
dimethyl 3-hexanoylcyclohept-3-ene-1,1-dicarboxylate
CID 101465745
methyl 1-propylcyclobutane-1-carboxylate
CID 69380883
methyl 1-(4-methylphenyl)cyclopentane-1-carboxylate
CID 59175396
methyl 1-(ethylamino)cyclododecane-1-carboxylate
CID 60788037
methyl 1-(3-methylbenzoyl)cyclobutane-1-carboxylate
CID 116922080
methyl 1-(4-butylphenoxy)cyclopentane-1-carboxylate
CID 143039549
methyl 4-ethyl-2-oxo-1,3-dioxolane-4-carboxylate
CID 134599672
methyl (2R)-2-propylpiperidine-2-carboxylate
CID 95169858
ethyl 2-ethyl-1-oxaspiro[2.7]decane-2-carboxylate
CID 79299007
methyl 1-(butan-2-ylamino)cyclooctane-1-carboxylate
CID 54908156

Frequently Asked Questions

What is the IUPAC name of methyl (3aS,7aR)-7a-ethyl-2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3a-carboxylate?
The IUPAC name of methyl (3aS,7aR)-7a-ethyl-2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3a-carboxylate (CID 135012204) is methyl (3aS,7aR)-7a-ethyl-2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3a-carboxylate.
What is the SMILES notation for methyl (3aS,7aR)-7a-ethyl-2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3a-carboxylate?
The canonical SMILES for methyl (3aS,7aR)-7a-ethyl-2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3a-carboxylate is CC[C@@]12CCCC[C@]1(C(=O)OC)C=C(C)O2.
What is the InChIKey of methyl (3aS,7aR)-7a-ethyl-2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3a-carboxylate?
The InChIKey is YYWFPMDLJSTKBB-CHWSQXEVSA-N. The full InChI is InChI=1S/C13H20O3/c1-4-13-8-6-5-7-12(13,11(14)15-3)9-10(2)16-13/h9H,4-8H2,1-3H3/t12-,13-/m1/s1.
What are the key properties of methyl (3aS,7aR)-7a-ethyl-2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3a-carboxylate?
methyl (3aS,7aR)-7a-ethyl-2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3a-carboxylate has a molecular weight of 224.30 g/mol, XLogP of 2.80, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,7aR)-7a-ethyl-2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3a-carboxylate is sourced from PubChem (CID 135012204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).