ethyl (1S,3aS,4S,5R,7aR)-1-ethenyl-5-(2-hydroxyethyl)-6-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate

C16H22O5 — CID 102207178

IUPACethyl (1S,3aS,4S,5R,7aR)-1-ethenyl-5-(2-hydroxyethyl)-6-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate
SMILESC=C[C@@H]1OC(=O)[C@H]2[C@H]1C=C(C)[C@H](CCO)[C@@H]2C(=O)OCC
InChIInChI=1S/C16H22O5/c1-4-12-11-8-9(3)10(6-7-17)13(15(18)20-5-2)14(11)16(19)21-12/h4,8,10-14,17H,1,5-7H2,2-3H3/t10-,11-,12-,13-,14-/m0/s1
InChIKeyUIBHXKRSOADVRJ-PEDHHIEDSA-N
MW294.35 g/mol
LogP1.47
Rot. Bonds5

About ethyl (1S,3aS,4S,5R,7aR)-1-ethenyl-5-(2-hydroxyethyl)-6-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate

ethyl (1S,3aS,4S,5R,7aR)-1-ethenyl-5-(2-hydroxyethyl)-6-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate (PubChem CID 102207178) has the molecular formula C16H22O5 and a molecular weight of 294.35 g/mol. Its IUPAC name is ethyl (1S,3aS,4S,5R,7aR)-1-ethenyl-5-(2-hydroxyethyl)-6-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate.

Molecular Properties

Compound Nameethyl (1S,3aS,4S,5R,7aR)-1-ethenyl-5-(2-hydroxyethyl)-6-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate
PubChem CID102207178
Molecular FormulaC16H22O5
Molecular Weight294.35 g/mol
Exact Mass294.15
IUPAC Nameethyl (1S,3aS,4S,5R,7aR)-1-ethenyl-5-(2-hydroxyethyl)-6-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate
SMILESC=C[C@@H]1OC(=O)[C@H]2[C@H]1C=C(C)[C@H](CCO)[C@@H]2C(=O)OCC
InChIInChI=1S/C16H22O5/c1-4-12-11-8-9(3)10(6-7-17)13(15(18)20-5-2)14(11)16(19)21-12/h4,8,10-14,17H,1,5-7H2,2-3H3/t10-,11-,12-,13-,14-/m0/s1
InChIKeyUIBHXKRSOADVRJ-PEDHHIEDSA-N
XLogP1.47
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (1S,3aS,4S,5R,7aR)-1-ethenyl-5-(2-hydroxyethyl)-6-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,3aS,4S,5R,7aR)-1-ethenyl-5-(2-hydroxyethyl)-6-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate?
The IUPAC name of ethyl (1S,3aS,4S,5R,7aR)-1-ethenyl-5-(2-hydroxyethyl)-6-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate (CID 102207178) is ethyl (1S,3aS,4S,5R,7aR)-1-ethenyl-5-(2-hydroxyethyl)-6-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate.
What is the SMILES notation for ethyl (1S,3aS,4S,5R,7aR)-1-ethenyl-5-(2-hydroxyethyl)-6-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate?
The canonical SMILES for ethyl (1S,3aS,4S,5R,7aR)-1-ethenyl-5-(2-hydroxyethyl)-6-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate is C=C[C@@H]1OC(=O)[C@H]2[C@H]1C=C(C)[C@H](CCO)[C@@H]2C(=O)OCC.
What is the InChIKey of ethyl (1S,3aS,4S,5R,7aR)-1-ethenyl-5-(2-hydroxyethyl)-6-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate?
The InChIKey is UIBHXKRSOADVRJ-PEDHHIEDSA-N. The full InChI is InChI=1S/C16H22O5/c1-4-12-11-8-9(3)10(6-7-17)13(15(18)20-5-2)14(11)16(19)21-12/h4,8,10-14,17H,1,5-7H2,2-3H3/t10-,11-,12-,13-,14-/m0/s1.
What are the key properties of ethyl (1S,3aS,4S,5R,7aR)-1-ethenyl-5-(2-hydroxyethyl)-6-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate?
ethyl (1S,3aS,4S,5R,7aR)-1-ethenyl-5-(2-hydroxyethyl)-6-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate has a molecular weight of 294.35 g/mol, XLogP of 1.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,3aS,4S,5R,7aR)-1-ethenyl-5-(2-hydroxyethyl)-6-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate is sourced from PubChem (CID 102207178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).