ethyl (3aS,7aS)-2-oxo-7a-prop-2-enyl-4,5,6,7-tetrahydro-3H-1-benzofuran-3a-carboxylate

C14H20O4 — CID 71725973

IUPACethyl (3aS,7aS)-2-oxo-7a-prop-2-enyl-4,5,6,7-tetrahydro-3H-1-benzofuran-3a-carboxylate
SMILESC=CC[C@@]12CCCC[C@]1(C(=O)OCC)CC(=O)O2
InChIInChI=1S/C14H20O4/c1-3-7-14-9-6-5-8-13(14,10-11(15)18-14)12(16)17-4-2/h3H,1,4-10H2,2H3/t13-,14-/m1/s1
InChIKeyPBJUONBNHWDSCS-ZIAGYGMSSA-N
MW252.31 g/mol
LogP2.37
Rot. Bonds4

About ethyl (3aS,7aS)-2-oxo-7a-prop-2-enyl-4,5,6,7-tetrahydro-3H-1-benzofuran-3a-carboxylate

ethyl (3aS,7aS)-2-oxo-7a-prop-2-enyl-4,5,6,7-tetrahydro-3H-1-benzofuran-3a-carboxylate (PubChem CID 71725973) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is ethyl (3aS,7aS)-2-oxo-7a-prop-2-enyl-4,5,6,7-tetrahydro-3H-1-benzofuran-3a-carboxylate.

Molecular Properties

Compound Nameethyl (3aS,7aS)-2-oxo-7a-prop-2-enyl-4,5,6,7-tetrahydro-3H-1-benzofuran-3a-carboxylate
PubChem CID71725973
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Nameethyl (3aS,7aS)-2-oxo-7a-prop-2-enyl-4,5,6,7-tetrahydro-3H-1-benzofuran-3a-carboxylate
SMILESC=CC[C@@]12CCCC[C@]1(C(=O)OCC)CC(=O)O2
InChIInChI=1S/C14H20O4/c1-3-7-14-9-6-5-8-13(14,10-11(15)18-14)12(16)17-4-2/h3H,1,4-10H2,2H3/t13-,14-/m1/s1
InChIKeyPBJUONBNHWDSCS-ZIAGYGMSSA-N
XLogP2.37
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 11074660
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ethyl 3-oxo-2-prop-2-enylthiane-2-carboxylate
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ethyl (2S)-6-oxo-1,2-bis(prop-2-enyl)piperidine-2-carboxylate
CID 100985639
ethyl (3S)-2-oxo-3-prop-2-enylpiperidine-3-carboxylate
CID 138616102
cis-ethyl (1R,2R)-2-hydroxy-1-prop-2-enylcyclohexane-1-carboxylate
CID 101032729
8a-ethoxycarbonyl-1,2,3,4,5,6,7,8-octahydronaphthalene-4a-carboxylic acid
CID 12859727
ethyl 3-methyl-2-oxo-1-prop-2-enylcyclopentane-1-carboxylate
CID 11769750
ethyl 4-methyl-2-oxo-1-prop-2-enylcyclohex-3-ene-1-carboxylate
CID 138963660
ethyl 2-(dicyanomethylidene)-1-prop-2-enylcyclohexane-1-carboxylate
CID 134348143
ethyl 1-(prop-2-enylamino)cyclopropane-1-carboxylate
CID 103439526
(7R)-7-methyl-7-prop-2-enyloxepan-2-one
CID 146173300

Frequently Asked Questions

What is the IUPAC name of ethyl (3aS,7aS)-2-oxo-7a-prop-2-enyl-4,5,6,7-tetrahydro-3H-1-benzofuran-3a-carboxylate?
The IUPAC name of ethyl (3aS,7aS)-2-oxo-7a-prop-2-enyl-4,5,6,7-tetrahydro-3H-1-benzofuran-3a-carboxylate (CID 71725973) is ethyl (3aS,7aS)-2-oxo-7a-prop-2-enyl-4,5,6,7-tetrahydro-3H-1-benzofuran-3a-carboxylate.
What is the SMILES notation for ethyl (3aS,7aS)-2-oxo-7a-prop-2-enyl-4,5,6,7-tetrahydro-3H-1-benzofuran-3a-carboxylate?
The canonical SMILES for ethyl (3aS,7aS)-2-oxo-7a-prop-2-enyl-4,5,6,7-tetrahydro-3H-1-benzofuran-3a-carboxylate is C=CC[C@@]12CCCC[C@]1(C(=O)OCC)CC(=O)O2.
What is the InChIKey of ethyl (3aS,7aS)-2-oxo-7a-prop-2-enyl-4,5,6,7-tetrahydro-3H-1-benzofuran-3a-carboxylate?
The InChIKey is PBJUONBNHWDSCS-ZIAGYGMSSA-N. The full InChI is InChI=1S/C14H20O4/c1-3-7-14-9-6-5-8-13(14,10-11(15)18-14)12(16)17-4-2/h3H,1,4-10H2,2H3/t13-,14-/m1/s1.
What are the key properties of ethyl (3aS,7aS)-2-oxo-7a-prop-2-enyl-4,5,6,7-tetrahydro-3H-1-benzofuran-3a-carboxylate?
ethyl (3aS,7aS)-2-oxo-7a-prop-2-enyl-4,5,6,7-tetrahydro-3H-1-benzofuran-3a-carboxylate has a molecular weight of 252.31 g/mol, XLogP of 2.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aS,7aS)-2-oxo-7a-prop-2-enyl-4,5,6,7-tetrahydro-3H-1-benzofuran-3a-carboxylate is sourced from PubChem (CID 71725973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).