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

C12H16O4 — CID 102595651

IUPACethyl (3aS,4S,5S,7aS)-5-methyl-1-oxo-3a,4,5,7a-tetrahydro-3H-2-benzofuran-4-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H]2COC(=O)[C@H]2C=C[C@@H]1C
InChIInChI=1S/C12H16O4/c1-3-15-12(14)10-7(2)4-5-8-9(10)6-16-11(8)13/h4-5,7-10H,3,6H2,1-2H3/t7-,8-,9-,10-/m0/s1
InChIKeyOLKORXPEWMVSHF-XKNYDFJKSA-N
MW224.26 g/mol
LogP1.16
Rot. Bonds2

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

ethyl (3aS,4S,5S,7aS)-5-methyl-1-oxo-3a,4,5,7a-tetrahydro-3H-2-benzofuran-4-carboxylate (PubChem CID 102595651) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is ethyl (3aS,4S,5S,7aS)-5-methyl-1-oxo-3a,4,5,7a-tetrahydro-3H-2-benzofuran-4-carboxylate.

Molecular Properties

Compound Nameethyl (3aS,4S,5S,7aS)-5-methyl-1-oxo-3a,4,5,7a-tetrahydro-3H-2-benzofuran-4-carboxylate
PubChem CID102595651
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Nameethyl (3aS,4S,5S,7aS)-5-methyl-1-oxo-3a,4,5,7a-tetrahydro-3H-2-benzofuran-4-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H]2COC(=O)[C@H]2C=C[C@@H]1C
InChIInChI=1S/C12H16O4/c1-3-15-12(14)10-7(2)4-5-8-9(10)6-16-11(8)13/h4-5,7-10H,3,6H2,1-2H3/t7-,8-,9-,10-/m0/s1
InChIKeyOLKORXPEWMVSHF-XKNYDFJKSA-N
XLogP1.16
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.16
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

ethyl (4aS,7R,8S,8aS)-7-methyl-1-oxo-3,4,4a,7,8,8a-hexahydroisochromene-8-carboxylate
CID 102264125
ethyl (1aR,7bS)-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-1-carboxylate
CID 67048066
ethyl (1R,2R,5R,6R)-6-hydroxy-5-(hydroxymethyl)-2-methylcyclohex-3-ene-1-carboxylate
CID 15040116
ethyl (1S,3S,4R,6S)-3,4-dihydroxybicyclo[4.1.0]heptane-7-carboxylate
CID 98525001
ethyl bicyclo[6.1.0]non-4-ene-9-carboxylate
CID 77425654
ethyl (2R,3S,4S)-4-amino-2-methyl-5-oxooxolane-3-carboxylate
CID 22851703
tetraethyl bicyclo[2.2.2]oct-7-ene-2,3,5,6-tetracarboxylate
CID 12580813
ethyl (3aS,4S,5S,7aR)-2-[2-(1,3-benzodioxol-5-yl)acetyl]-5-methyl-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate
CID 154570008
ethyl 2-[(3aS,4S,5S,7aR)-4-ethoxycarbonyl-5-methyl-1,3,3a,4,5,7a-hexahydroisoindol-2-yl]-1,3-oxazole-4-carboxylate
CID 154822713
diethyl (1S,4R)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 102122255
diethyl 3,4-dimethylcyclobutane-1,2-dicarboxylate
CID 121013896
ethyl cycloprop-2-ene-1-carboxylate
CID 14936132

Frequently Asked Questions

What is the IUPAC name of ethyl (3aS,4S,5S,7aS)-5-methyl-1-oxo-3a,4,5,7a-tetrahydro-3H-2-benzofuran-4-carboxylate?
The IUPAC name of ethyl (3aS,4S,5S,7aS)-5-methyl-1-oxo-3a,4,5,7a-tetrahydro-3H-2-benzofuran-4-carboxylate (CID 102595651) is ethyl (3aS,4S,5S,7aS)-5-methyl-1-oxo-3a,4,5,7a-tetrahydro-3H-2-benzofuran-4-carboxylate.
What is the SMILES notation for ethyl (3aS,4S,5S,7aS)-5-methyl-1-oxo-3a,4,5,7a-tetrahydro-3H-2-benzofuran-4-carboxylate?
The canonical SMILES for ethyl (3aS,4S,5S,7aS)-5-methyl-1-oxo-3a,4,5,7a-tetrahydro-3H-2-benzofuran-4-carboxylate is CCOC(=O)[C@@H]1[C@H]2COC(=O)[C@H]2C=C[C@@H]1C.
What is the InChIKey of ethyl (3aS,4S,5S,7aS)-5-methyl-1-oxo-3a,4,5,7a-tetrahydro-3H-2-benzofuran-4-carboxylate?
The InChIKey is OLKORXPEWMVSHF-XKNYDFJKSA-N. The full InChI is InChI=1S/C12H16O4/c1-3-15-12(14)10-7(2)4-5-8-9(10)6-16-11(8)13/h4-5,7-10H,3,6H2,1-2H3/t7-,8-,9-,10-/m0/s1.
What are the key properties of ethyl (3aS,4S,5S,7aS)-5-methyl-1-oxo-3a,4,5,7a-tetrahydro-3H-2-benzofuran-4-carboxylate?
ethyl (3aS,4S,5S,7aS)-5-methyl-1-oxo-3a,4,5,7a-tetrahydro-3H-2-benzofuran-4-carboxylate has a molecular weight of 224.26 g/mol, XLogP of 1.16, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aS,4S,5S,7aS)-5-methyl-1-oxo-3a,4,5,7a-tetrahydro-3H-2-benzofuran-4-carboxylate is sourced from PubChem (CID 102595651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).