ethyl (2R,3S)-3-(2-ethoxy-2-oxoethyl)-2-methyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-carboxylate

C16H26O5 — CID 10827947

IUPACethyl (2R,3S)-3-(2-ethoxy-2-oxoethyl)-2-methyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-carboxylate
SMILESCCOC(=O)C[C@H]1C2CCCCC2O[C@@]1(C)C(=O)OCC
InChIInChI=1S/C16H26O5/c1-4-19-14(17)10-12-11-8-6-7-9-13(11)21-16(12,3)15(18)20-5-2/h11-13H,4-10H2,1-3H3/t11?,12-,13?,16+/m0/s1
InChIKeyXKUSENLDEMXNJR-SPFUSLPCSA-N
MW298.38 g/mol
LogP2.47
Rot. Bonds5

About ethyl (2R,3S)-3-(2-ethoxy-2-oxoethyl)-2-methyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-carboxylate

ethyl (2R,3S)-3-(2-ethoxy-2-oxoethyl)-2-methyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-carboxylate (PubChem CID 10827947) has the molecular formula C16H26O5 and a molecular weight of 298.38 g/mol. Its IUPAC name is ethyl (2R,3S)-3-(2-ethoxy-2-oxoethyl)-2-methyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R,3S)-3-(2-ethoxy-2-oxoethyl)-2-methyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-carboxylate
PubChem CID10827947
Molecular FormulaC16H26O5
Molecular Weight298.38 g/mol
Exact Mass298.18
IUPAC Nameethyl (2R,3S)-3-(2-ethoxy-2-oxoethyl)-2-methyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-carboxylate
SMILESCCOC(=O)C[C@H]1C2CCCCC2O[C@@]1(C)C(=O)OCC
InChIInChI=1S/C16H26O5/c1-4-19-14(17)10-12-11-8-6-7-9-13(11)21-16(12,3)15(18)20-5-2/h11-13H,4-10H2,1-3H3/t11?,12-,13?,16+/m0/s1
InChIKeyXKUSENLDEMXNJR-SPFUSLPCSA-N
XLogP2.47
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3S)-3-(2-ethoxy-2-oxoethyl)-2-methyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-carboxylate?
The IUPAC name of ethyl (2R,3S)-3-(2-ethoxy-2-oxoethyl)-2-methyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-carboxylate (CID 10827947) is ethyl (2R,3S)-3-(2-ethoxy-2-oxoethyl)-2-methyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-carboxylate.
What is the SMILES notation for ethyl (2R,3S)-3-(2-ethoxy-2-oxoethyl)-2-methyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-carboxylate?
The canonical SMILES for ethyl (2R,3S)-3-(2-ethoxy-2-oxoethyl)-2-methyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-carboxylate is CCOC(=O)C[C@H]1C2CCCCC2O[C@@]1(C)C(=O)OCC.
What is the InChIKey of ethyl (2R,3S)-3-(2-ethoxy-2-oxoethyl)-2-methyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-carboxylate?
The InChIKey is XKUSENLDEMXNJR-SPFUSLPCSA-N. The full InChI is InChI=1S/C16H26O5/c1-4-19-14(17)10-12-11-8-6-7-9-13(11)21-16(12,3)15(18)20-5-2/h11-13H,4-10H2,1-3H3/t11?,12-,13?,16+/m0/s1.
What are the key properties of ethyl (2R,3S)-3-(2-ethoxy-2-oxoethyl)-2-methyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-carboxylate?
ethyl (2R,3S)-3-(2-ethoxy-2-oxoethyl)-2-methyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-carboxylate has a molecular weight of 298.38 g/mol, XLogP of 2.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3S)-3-(2-ethoxy-2-oxoethyl)-2-methyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-carboxylate is sourced from PubChem (CID 10827947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).