ethyl 2-tert-butyl-5-(2-methoxy-2-oxoethoxy)-2,7a-dihydro-1-benzofuran-3-carboxylate

C18H24O6 — CID 24871116

IUPACethyl 2-tert-butyl-5-(2-methoxy-2-oxoethoxy)-2,7a-dihydro-1-benzofuran-3-carboxylate
SMILESCCOC(=O)C1=C2C=C(OCC(=O)OC)C=CC2OC1C(C)(C)C
InChIInChI=1S/C18H24O6/c1-6-22-17(20)15-12-9-11(23-10-14(19)21-5)7-8-13(12)24-16(15)18(2,3)4/h7-9,13,16H,6,10H2,1-5H3
InChIKeyVIJHLNLOHKQHFN-UHFFFAOYSA-N
MW336.38 g/mol
LogP2.30
Rot. Bonds5

About ethyl 2-tert-butyl-5-(2-methoxy-2-oxoethoxy)-2,7a-dihydro-1-benzofuran-3-carboxylate

ethyl 2-tert-butyl-5-(2-methoxy-2-oxoethoxy)-2,7a-dihydro-1-benzofuran-3-carboxylate (PubChem CID 24871116) has the molecular formula C18H24O6 and a molecular weight of 336.38 g/mol. Its IUPAC name is ethyl 2-tert-butyl-5-(2-methoxy-2-oxoethoxy)-2,7a-dihydro-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-tert-butyl-5-(2-methoxy-2-oxoethoxy)-2,7a-dihydro-1-benzofuran-3-carboxylate
PubChem CID24871116
Molecular FormulaC18H24O6
Molecular Weight336.38 g/mol
Exact Mass336.16
IUPAC Nameethyl 2-tert-butyl-5-(2-methoxy-2-oxoethoxy)-2,7a-dihydro-1-benzofuran-3-carboxylate
SMILESCCOC(=O)C1=C2C=C(OCC(=O)OC)C=CC2OC1C(C)(C)C
InChIInChI=1S/C18H24O6/c1-6-22-17(20)15-12-9-11(23-10-14(19)21-5)7-8-13(12)24-16(15)18(2,3)4/h7-9,13,16H,6,10H2,1-5H3
InChIKeyVIJHLNLOHKQHFN-UHFFFAOYSA-N
XLogP2.30
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.38
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-tert-butyl-5-(2-methoxy-2-oxoethoxy)-2,7a-dihydro-1-benzofuran-3-carboxylate?
The IUPAC name of ethyl 2-tert-butyl-5-(2-methoxy-2-oxoethoxy)-2,7a-dihydro-1-benzofuran-3-carboxylate (CID 24871116) is ethyl 2-tert-butyl-5-(2-methoxy-2-oxoethoxy)-2,7a-dihydro-1-benzofuran-3-carboxylate.
What is the SMILES notation for ethyl 2-tert-butyl-5-(2-methoxy-2-oxoethoxy)-2,7a-dihydro-1-benzofuran-3-carboxylate?
The canonical SMILES for ethyl 2-tert-butyl-5-(2-methoxy-2-oxoethoxy)-2,7a-dihydro-1-benzofuran-3-carboxylate is CCOC(=O)C1=C2C=C(OCC(=O)OC)C=CC2OC1C(C)(C)C.
What is the InChIKey of ethyl 2-tert-butyl-5-(2-methoxy-2-oxoethoxy)-2,7a-dihydro-1-benzofuran-3-carboxylate?
The InChIKey is VIJHLNLOHKQHFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O6/c1-6-22-17(20)15-12-9-11(23-10-14(19)21-5)7-8-13(12)24-16(15)18(2,3)4/h7-9,13,16H,6,10H2,1-5H3.
What are the key properties of ethyl 2-tert-butyl-5-(2-methoxy-2-oxoethoxy)-2,7a-dihydro-1-benzofuran-3-carboxylate?
ethyl 2-tert-butyl-5-(2-methoxy-2-oxoethoxy)-2,7a-dihydro-1-benzofuran-3-carboxylate has a molecular weight of 336.38 g/mol, XLogP of 2.30, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-tert-butyl-5-(2-methoxy-2-oxoethoxy)-2,7a-dihydro-1-benzofuran-3-carboxylate is sourced from PubChem (CID 24871116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).