ethyl 5,6',6'-trimethyl-4'-oxospiro[3H-furan-2,2'-5,7-dihydro-3H-1-benzofuran]-4-carboxylate

C17H22O5 — CID 15175274

IUPACethyl 5,6',6'-trimethyl-4'-oxospiro[3H-furan-2,2'-5,7-dihydro-3H-1-benzofuran]-4-carboxylate
SMILESCCOC(=O)C1=C(C)OC2(C1)CC1=C(CC(C)(C)CC1=O)O2
InChIInChI=1S/C17H22O5/c1-5-20-15(19)11-6-17(21-10(11)2)7-12-13(18)8-16(3,4)9-14(12)22-17/h5-9H2,1-4H3
InChIKeyKTKBOLYHMGRHET-UHFFFAOYSA-N
MW306.36 g/mol
LogP3.00
Rot. Bonds2

About ethyl 5,6',6'-trimethyl-4'-oxospiro[3H-furan-2,2'-5,7-dihydro-3H-1-benzofuran]-4-carboxylate

ethyl 5,6',6'-trimethyl-4'-oxospiro[3H-furan-2,2'-5,7-dihydro-3H-1-benzofuran]-4-carboxylate (PubChem CID 15175274) has the molecular formula C17H22O5 and a molecular weight of 306.36 g/mol. Its IUPAC name is ethyl 5,6',6'-trimethyl-4'-oxospiro[3H-furan-2,2'-5,7-dihydro-3H-1-benzofuran]-4-carboxylate.

Molecular Properties

Compound Nameethyl 5,6',6'-trimethyl-4'-oxospiro[3H-furan-2,2'-5,7-dihydro-3H-1-benzofuran]-4-carboxylate
PubChem CID15175274
Molecular FormulaC17H22O5
Molecular Weight306.36 g/mol
Exact Mass306.15
IUPAC Nameethyl 5,6',6'-trimethyl-4'-oxospiro[3H-furan-2,2'-5,7-dihydro-3H-1-benzofuran]-4-carboxylate
SMILESCCOC(=O)C1=C(C)OC2(C1)CC1=C(CC(C)(C)CC1=O)O2
InChIInChI=1S/C17H22O5/c1-5-20-15(19)11-6-17(21-10(11)2)7-12-13(18)8-16(3,4)9-14(12)22-17/h5-9H2,1-4H3
InChIKeyKTKBOLYHMGRHET-UHFFFAOYSA-N
XLogP3.00
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 5,6',6'-trimethyl-4'-oxospiro[3H-furan-2,2'-5,7-dihydro-3H-1-benzofuran]-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 5,6',6'-trimethyl-4'-oxospiro[3H-furan-2,2'-5,7-dihydro-3H-1-benzofuran]-4-carboxylate?
The IUPAC name of ethyl 5,6',6'-trimethyl-4'-oxospiro[3H-furan-2,2'-5,7-dihydro-3H-1-benzofuran]-4-carboxylate (CID 15175274) is ethyl 5,6',6'-trimethyl-4'-oxospiro[3H-furan-2,2'-5,7-dihydro-3H-1-benzofuran]-4-carboxylate.
What is the SMILES notation for ethyl 5,6',6'-trimethyl-4'-oxospiro[3H-furan-2,2'-5,7-dihydro-3H-1-benzofuran]-4-carboxylate?
The canonical SMILES for ethyl 5,6',6'-trimethyl-4'-oxospiro[3H-furan-2,2'-5,7-dihydro-3H-1-benzofuran]-4-carboxylate is CCOC(=O)C1=C(C)OC2(C1)CC1=C(CC(C)(C)CC1=O)O2.
What is the InChIKey of ethyl 5,6',6'-trimethyl-4'-oxospiro[3H-furan-2,2'-5,7-dihydro-3H-1-benzofuran]-4-carboxylate?
The InChIKey is KTKBOLYHMGRHET-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O5/c1-5-20-15(19)11-6-17(21-10(11)2)7-12-13(18)8-16(3,4)9-14(12)22-17/h5-9H2,1-4H3.
What are the key properties of ethyl 5,6',6'-trimethyl-4'-oxospiro[3H-furan-2,2'-5,7-dihydro-3H-1-benzofuran]-4-carboxylate?
ethyl 5,6',6'-trimethyl-4'-oxospiro[3H-furan-2,2'-5,7-dihydro-3H-1-benzofuran]-4-carboxylate has a molecular weight of 306.36 g/mol, XLogP of 3.00, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5,6',6'-trimethyl-4'-oxospiro[3H-furan-2,2'-5,7-dihydro-3H-1-benzofuran]-4-carboxylate is sourced from PubChem (CID 15175274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).