ethyl (9Z)-3-hydroxy-2-oxo-5,6,7,8-tetrahydro-4H-cycloocta[b]furan-9-carboxylate

C13H16O5 — CID 54703118

IUPACethyl (9Z)-3-hydroxy-2-oxo-5,6,7,8-tetrahydro-4H-cycloocta[b]furan-9-carboxylate
SMILESCCOC(=O)/C1=C2\OC(=O)C(O)=C2CCCCC1
InChIInChI=1S/C13H16O5/c1-2-17-12(15)9-7-5-3-4-6-8-10(14)13(16)18-11(8)9/h14H,2-7H2,1H3/b11-9-
InChIKeyBJKSTHHAYPHISU-LUAWRHEFSA-N
MW252.27 g/mol
LogP2.14
Rot. Bonds2

About ethyl (9Z)-3-hydroxy-2-oxo-5,6,7,8-tetrahydro-4H-cycloocta[b]furan-9-carboxylate

ethyl (9Z)-3-hydroxy-2-oxo-5,6,7,8-tetrahydro-4H-cycloocta[b]furan-9-carboxylate (PubChem CID 54703118) has the molecular formula C13H16O5 and a molecular weight of 252.27 g/mol. Its IUPAC name is ethyl (9Z)-3-hydroxy-2-oxo-5,6,7,8-tetrahydro-4H-cycloocta[b]furan-9-carboxylate.

Molecular Properties

Compound Nameethyl (9Z)-3-hydroxy-2-oxo-5,6,7,8-tetrahydro-4H-cycloocta[b]furan-9-carboxylate
PubChem CID54703118
Molecular FormulaC13H16O5
Molecular Weight252.27 g/mol
Exact Mass252.10
IUPAC Nameethyl (9Z)-3-hydroxy-2-oxo-5,6,7,8-tetrahydro-4H-cycloocta[b]furan-9-carboxylate
SMILESCCOC(=O)/C1=C2\OC(=O)C(O)=C2CCCCC1
InChIInChI=1S/C13H16O5/c1-2-17-12(15)9-7-5-3-4-6-8-10(14)13(16)18-11(8)9/h14H,2-7H2,1H3/b11-9-
InChIKeyBJKSTHHAYPHISU-LUAWRHEFSA-N
XLogP2.14
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl (9Z)-3-hydroxy-2-oxo-5,6,7,8-tetrahydro-4H-cycloocta[b]furan-9-carboxylate?
The IUPAC name of ethyl (9Z)-3-hydroxy-2-oxo-5,6,7,8-tetrahydro-4H-cycloocta[b]furan-9-carboxylate (CID 54703118) is ethyl (9Z)-3-hydroxy-2-oxo-5,6,7,8-tetrahydro-4H-cycloocta[b]furan-9-carboxylate.
What is the SMILES notation for ethyl (9Z)-3-hydroxy-2-oxo-5,6,7,8-tetrahydro-4H-cycloocta[b]furan-9-carboxylate?
The canonical SMILES for ethyl (9Z)-3-hydroxy-2-oxo-5,6,7,8-tetrahydro-4H-cycloocta[b]furan-9-carboxylate is CCOC(=O)/C1=C2\OC(=O)C(O)=C2CCCCC1.
What is the InChIKey of ethyl (9Z)-3-hydroxy-2-oxo-5,6,7,8-tetrahydro-4H-cycloocta[b]furan-9-carboxylate?
The InChIKey is BJKSTHHAYPHISU-LUAWRHEFSA-N. The full InChI is InChI=1S/C13H16O5/c1-2-17-12(15)9-7-5-3-4-6-8-10(14)13(16)18-11(8)9/h14H,2-7H2,1H3/b11-9-.
What are the key properties of ethyl (9Z)-3-hydroxy-2-oxo-5,6,7,8-tetrahydro-4H-cycloocta[b]furan-9-carboxylate?
ethyl (9Z)-3-hydroxy-2-oxo-5,6,7,8-tetrahydro-4H-cycloocta[b]furan-9-carboxylate has a molecular weight of 252.27 g/mol, XLogP of 2.14, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (9Z)-3-hydroxy-2-oxo-5,6,7,8-tetrahydro-4H-cycloocta[b]furan-9-carboxylate is sourced from PubChem (CID 54703118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).