ethyl 8-ethoxy-2-oxo-6-propan-2-ylcyclohepta[b]furan-3-carboxylate

C17H20O5 — CID 14830571

IUPACethyl 8-ethoxy-2-oxo-6-propan-2-ylcyclohepta[b]furan-3-carboxylate
SMILESCCOC(=O)c1c2ccc(C(C)C)cc(OCC)c-2oc1=O
InChIInChI=1S/C17H20O5/c1-5-20-13-9-11(10(3)4)7-8-12-14(16(18)21-6-2)17(19)22-15(12)13/h7-10H,5-6H2,1-4H3
InChIKeyJYJNCTXSARVJNH-UHFFFAOYSA-N
MW304.34 g/mol
LogP3.44
Rot. Bonds5

About ethyl 8-ethoxy-2-oxo-6-propan-2-ylcyclohepta[b]furan-3-carboxylate

ethyl 8-ethoxy-2-oxo-6-propan-2-ylcyclohepta[b]furan-3-carboxylate (PubChem CID 14830571) has the molecular formula C17H20O5 and a molecular weight of 304.34 g/mol. Its IUPAC name is ethyl 8-ethoxy-2-oxo-6-propan-2-ylcyclohepta[b]furan-3-carboxylate.

Molecular Properties

Compound Nameethyl 8-ethoxy-2-oxo-6-propan-2-ylcyclohepta[b]furan-3-carboxylate
PubChem CID14830571
Molecular FormulaC17H20O5
Molecular Weight304.34 g/mol
Exact Mass304.13
IUPAC Nameethyl 8-ethoxy-2-oxo-6-propan-2-ylcyclohepta[b]furan-3-carboxylate
SMILESCCOC(=O)c1c2ccc(C(C)C)cc(OCC)c-2oc1=O
InChIInChI=1S/C17H20O5/c1-5-20-13-9-11(10(3)4)7-8-12-14(16(18)21-6-2)17(19)22-15(12)13/h7-10H,5-6H2,1-4H3
InChIKeyJYJNCTXSARVJNH-UHFFFAOYSA-N
XLogP3.44
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.34
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(Methoxycarbonyl)-2H-cyclohepta[b]furan-2-one
CID 10081616
Ethyl 2-oxo-2H-cyclohepta[b]furan-3-carboxylate
CID 589812
Dadiixpqssqfmz-uhfffaoysa-
CID 10421521
Ethyl 4-ethoxytricyclo[8.4.1.02,6]pentadeca-1(14),2,4,6,8,10,12-heptaene-3-carboxylate
CID 10542827
ethyl (2Z)-2-[acetyloxy(cyclohepta-1,3,5-trien-1-yl)methylidene]-3-oxobutanoate
CID 11243235
5-Isopropyl-3-(methoxycarbonyl)-2H-cyclohepta(b)furan-2-one
CID 10060462
diethyl 2-[(5E)-3-ethoxy-2-ethoxycarbonyl-5-ethylidenecyclopenta-1,3-dien-1-yl]propanedioate
CID 10522912
tert-butyl 2H-cyclohepta[b]furan-3-carboxylate
CID 101771628
tert-butyl 6-methyl-2H-cyclohepta[b]furan-3-carboxylate
CID 101773969
Ethyl 8-acetoxy-1,2-dihydro-2-oxo-1-oxaazulene-3-carboxylate
CID 616446
Ethyl 4,8-bis(methoxymethyl)-2-oxocyclohepta[b]furan-3-carboxylate
CID 101618220
2-Oxo-5-propan-2-ylcyclohepta[b]furan-3-carboxylic acid
CID 10059805

Frequently Asked Questions

What is the IUPAC name of ethyl 8-ethoxy-2-oxo-6-propan-2-ylcyclohepta[b]furan-3-carboxylate?
The IUPAC name of ethyl 8-ethoxy-2-oxo-6-propan-2-ylcyclohepta[b]furan-3-carboxylate (CID 14830571) is ethyl 8-ethoxy-2-oxo-6-propan-2-ylcyclohepta[b]furan-3-carboxylate.
What is the SMILES notation for ethyl 8-ethoxy-2-oxo-6-propan-2-ylcyclohepta[b]furan-3-carboxylate?
The canonical SMILES for ethyl 8-ethoxy-2-oxo-6-propan-2-ylcyclohepta[b]furan-3-carboxylate is CCOC(=O)c1c2ccc(C(C)C)cc(OCC)c-2oc1=O.
What is the InChIKey of ethyl 8-ethoxy-2-oxo-6-propan-2-ylcyclohepta[b]furan-3-carboxylate?
The InChIKey is JYJNCTXSARVJNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O5/c1-5-20-13-9-11(10(3)4)7-8-12-14(16(18)21-6-2)17(19)22-15(12)13/h7-10H,5-6H2,1-4H3.
What are the key properties of ethyl 8-ethoxy-2-oxo-6-propan-2-ylcyclohepta[b]furan-3-carboxylate?
ethyl 8-ethoxy-2-oxo-6-propan-2-ylcyclohepta[b]furan-3-carboxylate has a molecular weight of 304.34 g/mol, XLogP of 3.44, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-ethoxy-2-oxo-6-propan-2-ylcyclohepta[b]furan-3-carboxylate is sourced from PubChem (CID 14830571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).