ethyl (2S,3aR)-2-ethenyl-3,4,5,6-tetrahydro-2H-1-benzofuran-3a-carboxylate

C13H18O3 — CID 11195410

IUPACethyl (2S,3aR)-2-ethenyl-3,4,5,6-tetrahydro-2H-1-benzofuran-3a-carboxylate
SMILESC=C[C@@H]1C[C@]2(C(=O)OCC)CCCC=C2O1
InChIInChI=1S/C13H18O3/c1-3-10-9-13(12(14)15-4-2)8-6-5-7-11(13)16-10/h3,7,10H,1,4-6,8-9H2,2H3/t10-,13-/m1/s1
InChIKeyAGPNNSSZLNXGOC-ZWNOBZJWSA-N
MW222.28 g/mol
LogP2.58
Rot. Bonds3

About ethyl (2S,3aR)-2-ethenyl-3,4,5,6-tetrahydro-2H-1-benzofuran-3a-carboxylate

ethyl (2S,3aR)-2-ethenyl-3,4,5,6-tetrahydro-2H-1-benzofuran-3a-carboxylate (PubChem CID 11195410) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is ethyl (2S,3aR)-2-ethenyl-3,4,5,6-tetrahydro-2H-1-benzofuran-3a-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3aR)-2-ethenyl-3,4,5,6-tetrahydro-2H-1-benzofuran-3a-carboxylate
PubChem CID11195410
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Nameethyl (2S,3aR)-2-ethenyl-3,4,5,6-tetrahydro-2H-1-benzofuran-3a-carboxylate
SMILESC=C[C@@H]1C[C@]2(C(=O)OCC)CCCC=C2O1
InChIInChI=1S/C13H18O3/c1-3-10-9-13(12(14)15-4-2)8-6-5-7-11(13)16-10/h3,7,10H,1,4-6,8-9H2,2H3/t10-,13-/m1/s1
InChIKeyAGPNNSSZLNXGOC-ZWNOBZJWSA-N
XLogP2.58
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R,3aS)-3a-methyl-3-methylidene-2-pentyl-5,6-dihydro-1-benzofuran-4-one
CID 101840188
(3aR,7aR)-3a-[(2-methylpropan-2-yl)oxy]-3,6,7,7a-tetrahydro-1-benzofuran-2-one
CID 134900192
(3aS,7aS)-3a-propyl-3a,4,5,7a-tetrahydrobenzofuran-2(3H)-one
CID 169408888
(3aS,7aS)-3a-butyl-3a,4,5,7a-tetrahydrobenzofuran-2(3H)-one
CID 169408889
(3aS,7aS)-3a-octyl-3a,4,5,7a-tetrahydrobenzofuran-2(3H)-one
CID 169408891
(3aS,7aS)-6-methyl-3a-propyl-3a,4,5,7a-tetrahydrobenzofuran-2(3H)-one
CID 169408909
Decyl 7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 20257820
methyl (3aR)-2-oxo-3,6,7,7a-tetrahydro-1-benzofuran-3a-carboxylate
CID 132004992
propyl 2-[(3aS)-3-oxo-3a-propyl-1,4,5,6-tetrahydro-2-benzofuran-1-yl]acetate
CID 170720112
dimethyl (2S)-2-[(3aS)-3-oxo-3a-propyl-1,4,5,6-tetrahydro-2-benzofuran-1-yl]butanedioate
CID 170720120
methyl 2-[(3aS)-3-oxo-3a-propyl-1,4,5,6-tetrahydro-2-benzofuran-1-yl]acetate
CID 170720126
ethyl 2-[(3aS)-3-oxo-3a-propyl-1,4,5,6-tetrahydro-2-benzofuran-1-yl]acetate
CID 170720133

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3aR)-2-ethenyl-3,4,5,6-tetrahydro-2H-1-benzofuran-3a-carboxylate?
The IUPAC name of ethyl (2S,3aR)-2-ethenyl-3,4,5,6-tetrahydro-2H-1-benzofuran-3a-carboxylate (CID 11195410) is ethyl (2S,3aR)-2-ethenyl-3,4,5,6-tetrahydro-2H-1-benzofuran-3a-carboxylate.
What is the SMILES notation for ethyl (2S,3aR)-2-ethenyl-3,4,5,6-tetrahydro-2H-1-benzofuran-3a-carboxylate?
The canonical SMILES for ethyl (2S,3aR)-2-ethenyl-3,4,5,6-tetrahydro-2H-1-benzofuran-3a-carboxylate is C=C[C@@H]1C[C@]2(C(=O)OCC)CCCC=C2O1.
What is the InChIKey of ethyl (2S,3aR)-2-ethenyl-3,4,5,6-tetrahydro-2H-1-benzofuran-3a-carboxylate?
The InChIKey is AGPNNSSZLNXGOC-ZWNOBZJWSA-N. The full InChI is InChI=1S/C13H18O3/c1-3-10-9-13(12(14)15-4-2)8-6-5-7-11(13)16-10/h3,7,10H,1,4-6,8-9H2,2H3/t10-,13-/m1/s1.
What are the key properties of ethyl (2S,3aR)-2-ethenyl-3,4,5,6-tetrahydro-2H-1-benzofuran-3a-carboxylate?
ethyl (2S,3aR)-2-ethenyl-3,4,5,6-tetrahydro-2H-1-benzofuran-3a-carboxylate has a molecular weight of 222.28 g/mol, XLogP of 2.58, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3aR)-2-ethenyl-3,4,5,6-tetrahydro-2H-1-benzofuran-3a-carboxylate is sourced from PubChem (CID 11195410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).