ethyl 8-acetyloxy-2-oxocyclohepta[b]furan-3-carboxylate

C14H12O6 — CID 616446

IUPACethyl 8-acetyloxy-2-oxocyclohepta[b]furan-3-carboxylate
SMILESCCOC(=O)c1c2ccccc(OC(C)=O)c-2oc1=O
InChIInChI=1S/C14H12O6/c1-3-18-13(16)11-9-6-4-5-7-10(19-8(2)15)12(9)20-14(11)17/h4-7H,3H2,1-2H3
InChIKeyMJIOLDIQOMOVRC-UHFFFAOYSA-N
MW276.24 g/mol
LogP1.85
Rot. Bonds3

About ethyl 8-acetyloxy-2-oxocyclohepta[b]furan-3-carboxylate

ethyl 8-acetyloxy-2-oxocyclohepta[b]furan-3-carboxylate (PubChem CID 616446) has the molecular formula C14H12O6 and a molecular weight of 276.24 g/mol. Its IUPAC name is ethyl 8-acetyloxy-2-oxocyclohepta[b]furan-3-carboxylate.

Molecular Properties

Compound Nameethyl 8-acetyloxy-2-oxocyclohepta[b]furan-3-carboxylate
PubChem CID616446
Molecular FormulaC14H12O6
Molecular Weight276.24 g/mol
Exact Mass276.06
IUPAC Nameethyl 8-acetyloxy-2-oxocyclohepta[b]furan-3-carboxylate
SMILESCCOC(=O)c1c2ccccc(OC(C)=O)c-2oc1=O
InChIInChI=1S/C14H12O6/c1-3-18-13(16)11-9-6-4-5-7-10(19-8(2)15)12(9)20-14(11)17/h4-7H,3H2,1-2H3
InChIKeyMJIOLDIQOMOVRC-UHFFFAOYSA-N
XLogP1.85
TPSA82.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.24
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Lettucenin A
CID 178999
3-(Methoxycarbonyl)-2H-cyclohepta[b]furan-2-one
CID 10081616
3-acetyl-2H-cyclohepta[b]furan-2-one
CID 5324003
Cladobotrin II
CID 10058877
4-Methoxy-5-methyl-6-oxo-2-prop-1-enylpyran-3-carbaldehyde
CID 85106894
Ethyl 2-oxo-2H-cyclohepta[b]furan-3-carboxylate
CID 589812
ethyl 4-methyl-2-oxo-2H-pyran-6-acetate
CID 21149526
2H-Pyran-5-carboxylic acid, 4-methoxy-6-methyl-2-oxo-, methyl ester
CID 540084
Dadiixpqssqfmz-uhfffaoysa-
CID 10421521
3-Methyl-cyclohepta[b]furan-2-one
CID 12868284
3-(Methoxycarbonyl)-5-(ethoxycarbonyl)-6-methyl-2-pyrone
CID 13537721
Multiforisin B
CID 10355536

Frequently Asked Questions

What is the IUPAC name of ethyl 8-acetyloxy-2-oxocyclohepta[b]furan-3-carboxylate?
The IUPAC name of ethyl 8-acetyloxy-2-oxocyclohepta[b]furan-3-carboxylate (CID 616446) is ethyl 8-acetyloxy-2-oxocyclohepta[b]furan-3-carboxylate.
What is the SMILES notation for ethyl 8-acetyloxy-2-oxocyclohepta[b]furan-3-carboxylate?
The canonical SMILES for ethyl 8-acetyloxy-2-oxocyclohepta[b]furan-3-carboxylate is CCOC(=O)c1c2ccccc(OC(C)=O)c-2oc1=O.
What is the InChIKey of ethyl 8-acetyloxy-2-oxocyclohepta[b]furan-3-carboxylate?
The InChIKey is MJIOLDIQOMOVRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O6/c1-3-18-13(16)11-9-6-4-5-7-10(19-8(2)15)12(9)20-14(11)17/h4-7H,3H2,1-2H3.
What are the key properties of ethyl 8-acetyloxy-2-oxocyclohepta[b]furan-3-carboxylate?
ethyl 8-acetyloxy-2-oxocyclohepta[b]furan-3-carboxylate has a molecular weight of 276.24 g/mol, XLogP of 1.85, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-acetyloxy-2-oxocyclohepta[b]furan-3-carboxylate is sourced from PubChem (CID 616446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).