ethyl (2R,3aS)-2-ethenyl-3a-propanoyl-3,4,5,6-tetrahydro-2H-1-benzofuran-7-carboxylate

C16H22O4 — CID 101163857

IUPACethyl (2R,3aS)-2-ethenyl-3a-propanoyl-3,4,5,6-tetrahydro-2H-1-benzofuran-7-carboxylate
SMILESC=C[C@H]1C[C@@]2(C(=O)CC)CCCC(C(=O)OCC)=C2O1
InChIInChI=1S/C16H22O4/c1-4-11-10-16(13(17)5-2)9-7-8-12(14(16)20-11)15(18)19-6-3/h4,11H,1,5-10H2,2-3H3/t11-,16+/m0/s1
InChIKeyNNYFRBSMFCQYPB-MEDUHNTESA-N
MW278.35 g/mol
LogP2.93
Rot. Bonds5

About ethyl (2R,3aS)-2-ethenyl-3a-propanoyl-3,4,5,6-tetrahydro-2H-1-benzofuran-7-carboxylate

ethyl (2R,3aS)-2-ethenyl-3a-propanoyl-3,4,5,6-tetrahydro-2H-1-benzofuran-7-carboxylate (PubChem CID 101163857) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is ethyl (2R,3aS)-2-ethenyl-3a-propanoyl-3,4,5,6-tetrahydro-2H-1-benzofuran-7-carboxylate.

Molecular Properties

Compound Nameethyl (2R,3aS)-2-ethenyl-3a-propanoyl-3,4,5,6-tetrahydro-2H-1-benzofuran-7-carboxylate
PubChem CID101163857
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Nameethyl (2R,3aS)-2-ethenyl-3a-propanoyl-3,4,5,6-tetrahydro-2H-1-benzofuran-7-carboxylate
SMILESC=C[C@H]1C[C@@]2(C(=O)CC)CCCC(C(=O)OCC)=C2O1
InChIInChI=1S/C16H22O4/c1-4-11-10-16(13(17)5-2)9-7-8-12(14(16)20-11)15(18)19-6-3/h4,11H,1,5-10H2,2-3H3/t11-,16+/m0/s1
InChIKeyNNYFRBSMFCQYPB-MEDUHNTESA-N
XLogP2.93
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3aS)-2-ethenyl-3a-propanoyl-3,4,5,6-tetrahydro-2H-1-benzofuran-7-carboxylate?
The IUPAC name of ethyl (2R,3aS)-2-ethenyl-3a-propanoyl-3,4,5,6-tetrahydro-2H-1-benzofuran-7-carboxylate (CID 101163857) is ethyl (2R,3aS)-2-ethenyl-3a-propanoyl-3,4,5,6-tetrahydro-2H-1-benzofuran-7-carboxylate.
What is the SMILES notation for ethyl (2R,3aS)-2-ethenyl-3a-propanoyl-3,4,5,6-tetrahydro-2H-1-benzofuran-7-carboxylate?
The canonical SMILES for ethyl (2R,3aS)-2-ethenyl-3a-propanoyl-3,4,5,6-tetrahydro-2H-1-benzofuran-7-carboxylate is C=C[C@H]1C[C@@]2(C(=O)CC)CCCC(C(=O)OCC)=C2O1.
What is the InChIKey of ethyl (2R,3aS)-2-ethenyl-3a-propanoyl-3,4,5,6-tetrahydro-2H-1-benzofuran-7-carboxylate?
The InChIKey is NNYFRBSMFCQYPB-MEDUHNTESA-N. The full InChI is InChI=1S/C16H22O4/c1-4-11-10-16(13(17)5-2)9-7-8-12(14(16)20-11)15(18)19-6-3/h4,11H,1,5-10H2,2-3H3/t11-,16+/m0/s1.
What are the key properties of ethyl (2R,3aS)-2-ethenyl-3a-propanoyl-3,4,5,6-tetrahydro-2H-1-benzofuran-7-carboxylate?
ethyl (2R,3aS)-2-ethenyl-3a-propanoyl-3,4,5,6-tetrahydro-2H-1-benzofuran-7-carboxylate has a molecular weight of 278.35 g/mol, XLogP of 2.93, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3aS)-2-ethenyl-3a-propanoyl-3,4,5,6-tetrahydro-2H-1-benzofuran-7-carboxylate is sourced from PubChem (CID 101163857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).