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

C12H16O3 — CID 15514811

IUPACethyl (3aR,7aR)-2-methyl-3a,4,5,7a-tetrahydro-1-benzofuran-3-carboxylate
SMILESCCOC(=O)C1=C(C)O[C@@H]2C=CCC[C@H]12
InChIInChI=1S/C12H16O3/c1-3-14-12(13)11-8(2)15-10-7-5-4-6-9(10)11/h5,7,9-10H,3-4,6H2,1-2H3/t9-,10+/m0/s1
InChIKeyLVGWHOVCXNYTGP-VHSXEESVSA-N
MW208.26 g/mol
LogP2.19
Rot. Bonds2

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

ethyl (3aR,7aR)-2-methyl-3a,4,5,7a-tetrahydro-1-benzofuran-3-carboxylate (PubChem CID 15514811) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is ethyl (3aR,7aR)-2-methyl-3a,4,5,7a-tetrahydro-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Nameethyl (3aR,7aR)-2-methyl-3a,4,5,7a-tetrahydro-1-benzofuran-3-carboxylate
PubChem CID15514811
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Nameethyl (3aR,7aR)-2-methyl-3a,4,5,7a-tetrahydro-1-benzofuran-3-carboxylate
SMILESCCOC(=O)C1=C(C)O[C@@H]2C=CCC[C@H]12
InChIInChI=1S/C12H16O3/c1-3-14-12(13)11-8(2)15-10-7-5-4-6-9(10)11/h5,7,9-10H,3-4,6H2,1-2H3/t9-,10+/m0/s1
InChIKeyLVGWHOVCXNYTGP-VHSXEESVSA-N
XLogP2.19
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-methyl-3a,4,5,7a-tetrahydro-1-benzofuran-3-carboxylate
CID 45097113
triethyl (4aS,7Z,10aS)-4a,5,6,9,10,10a-hexahydro-2H-cycloocta[c]pyridine-1,1,4-tricarboxylate
CID 15192447
diethyl 3-oxatricyclo[3.2.1.02,4]oct-6-ene-6,7-dicarboxylate
CID 14200253
ethyl 2-cyclopent-2-en-1-yloxyacetate
CID 142141236
diethyl 2,7-dimethyl-1,6-dioxaspiro[4.4]nona-2,7-diene-3,8-dicarboxylate
CID 15175272
ethyl (6S)-6-chlorocyclohexene-1-carboxylate
CID 124705412
ethyl 6-carbamoylcyclohex-2-ene-1-carboxylate
CID 54124837
diethyl cyclohexa-1,4-diene-1,2-dicarboxylate
CID 13042860
ethyl 3-ethyl-5-methyl-2-oxo-3H-furan-4-carboxylate
CID 13235605
ethane;ethyl 3-methyl-1,3a,4,6a-tetrahydrocyclopenta[b]pyrrole-2-carboxylate
CID 91121949
ethyl (2R)-2-formyl-2,3-dihydrofuran-5-carboxylate
CID 163746906
ethyl (3aS,6aS)-2,6a-dimethyl-5-oxo-3a,4-dihydrofuro[2,3-b]furan-3-carboxylate
CID 15175283

Frequently Asked Questions

What is the IUPAC name of ethyl (3aR,7aR)-2-methyl-3a,4,5,7a-tetrahydro-1-benzofuran-3-carboxylate?
The IUPAC name of ethyl (3aR,7aR)-2-methyl-3a,4,5,7a-tetrahydro-1-benzofuran-3-carboxylate (CID 15514811) is ethyl (3aR,7aR)-2-methyl-3a,4,5,7a-tetrahydro-1-benzofuran-3-carboxylate.
What is the SMILES notation for ethyl (3aR,7aR)-2-methyl-3a,4,5,7a-tetrahydro-1-benzofuran-3-carboxylate?
The canonical SMILES for ethyl (3aR,7aR)-2-methyl-3a,4,5,7a-tetrahydro-1-benzofuran-3-carboxylate is CCOC(=O)C1=C(C)O[C@@H]2C=CCC[C@H]12.
What is the InChIKey of ethyl (3aR,7aR)-2-methyl-3a,4,5,7a-tetrahydro-1-benzofuran-3-carboxylate?
The InChIKey is LVGWHOVCXNYTGP-VHSXEESVSA-N. The full InChI is InChI=1S/C12H16O3/c1-3-14-12(13)11-8(2)15-10-7-5-4-6-9(10)11/h5,7,9-10H,3-4,6H2,1-2H3/t9-,10+/m0/s1.
What are the key properties of ethyl (3aR,7aR)-2-methyl-3a,4,5,7a-tetrahydro-1-benzofuran-3-carboxylate?
ethyl (3aR,7aR)-2-methyl-3a,4,5,7a-tetrahydro-1-benzofuran-3-carboxylate has a molecular weight of 208.26 g/mol, XLogP of 2.19, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aR,7aR)-2-methyl-3a,4,5,7a-tetrahydro-1-benzofuran-3-carboxylate is sourced from PubChem (CID 15514811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).