ethyl (3aS,7aS)-3,4,5,6,7,7a-hexahydro-2H-1-benzofuran-3a-carboxylate

C11H18O3 — CID 125042073

IUPACethyl (3aS,7aS)-3,4,5,6,7,7a-hexahydro-2H-1-benzofuran-3a-carboxylate
SMILESCCOC(=O)[C@]12CCCC[C@@H]1OCC2
InChIInChI=1S/C11H18O3/c1-2-13-10(12)11-6-4-3-5-9(11)14-8-7-11/h9H,2-8H2,1H3/t9-,11-/m0/s1
InChIKeyUFTKTVDXKHILFH-ONGXEEELSA-N
MW198.26 g/mol
LogP1.90
Rot. Bonds2

About ethyl (3aS,7aS)-3,4,5,6,7,7a-hexahydro-2H-1-benzofuran-3a-carboxylate

ethyl (3aS,7aS)-3,4,5,6,7,7a-hexahydro-2H-1-benzofuran-3a-carboxylate (PubChem CID 125042073) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is ethyl (3aS,7aS)-3,4,5,6,7,7a-hexahydro-2H-1-benzofuran-3a-carboxylate.

Molecular Properties

Compound Nameethyl (3aS,7aS)-3,4,5,6,7,7a-hexahydro-2H-1-benzofuran-3a-carboxylate
PubChem CID125042073
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Nameethyl (3aS,7aS)-3,4,5,6,7,7a-hexahydro-2H-1-benzofuran-3a-carboxylate
SMILESCCOC(=O)[C@]12CCCC[C@@H]1OCC2
InChIInChI=1S/C11H18O3/c1-2-13-10(12)11-6-4-3-5-9(11)14-8-7-11/h9H,2-8H2,1H3/t9-,11-/m0/s1
InChIKeyUFTKTVDXKHILFH-ONGXEEELSA-N
XLogP1.90
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3aR,7aR)-3,4,5,6,7,7a-hexahydro-2H-1-benzofuran-3a-carboxylic acid
CID 124509993
ethyl 3-methylidene-2-oxo-4,5,6,7,8,8a-hexahydrochromene-4a-carboxylate
CID 72833340
ethyl (3aR,6aS)-2-ethoxy-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-carboxylate
CID 11746379
6-O-tert-butyl 4a-O-ethyl (4aR,8aR)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine-4a,6-dicarboxylate
CID 124556089
ethyl (1S,6S)-7-methylbicyclo[4.1.0]heptane-7-carboxylate
CID 6932755
ethyl 2,4-diethyl-1-oxaspiro[2.5]octane-2-carboxylate
CID 79298264
ethyl 1-fluoro-2-hydroxycyclohexane-1-carboxylate
CID 19783078
ethyl 1-(thiolan-2-yl)cyclopropane-1-carboxylate
CID 176838289
ethyl 4-(cyclopentylamino)oxane-4-carboxylate
CID 54892867
CID 154629380
CID 154629380
ethyl 1-(cyclopentylamino)cyclooctane-1-carboxylate
CID 54892627
ethyl 2-methylbicyclo[2.2.1]heptane-1-carboxylate
CID 154478235

Frequently Asked Questions

What is the IUPAC name of ethyl (3aS,7aS)-3,4,5,6,7,7a-hexahydro-2H-1-benzofuran-3a-carboxylate?
The IUPAC name of ethyl (3aS,7aS)-3,4,5,6,7,7a-hexahydro-2H-1-benzofuran-3a-carboxylate (CID 125042073) is ethyl (3aS,7aS)-3,4,5,6,7,7a-hexahydro-2H-1-benzofuran-3a-carboxylate.
What is the SMILES notation for ethyl (3aS,7aS)-3,4,5,6,7,7a-hexahydro-2H-1-benzofuran-3a-carboxylate?
The canonical SMILES for ethyl (3aS,7aS)-3,4,5,6,7,7a-hexahydro-2H-1-benzofuran-3a-carboxylate is CCOC(=O)[C@]12CCCC[C@@H]1OCC2.
What is the InChIKey of ethyl (3aS,7aS)-3,4,5,6,7,7a-hexahydro-2H-1-benzofuran-3a-carboxylate?
The InChIKey is UFTKTVDXKHILFH-ONGXEEELSA-N. The full InChI is InChI=1S/C11H18O3/c1-2-13-10(12)11-6-4-3-5-9(11)14-8-7-11/h9H,2-8H2,1H3/t9-,11-/m0/s1.
What are the key properties of ethyl (3aS,7aS)-3,4,5,6,7,7a-hexahydro-2H-1-benzofuran-3a-carboxylate?
ethyl (3aS,7aS)-3,4,5,6,7,7a-hexahydro-2H-1-benzofuran-3a-carboxylate has a molecular weight of 198.26 g/mol, XLogP of 1.90, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aS,7aS)-3,4,5,6,7,7a-hexahydro-2H-1-benzofuran-3a-carboxylate is sourced from PubChem (CID 125042073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).