(4E)-1-oxo-3a,6,7,8,9,9a-hexahydro-3H-cycloocta[c]furan-5-carboxylic acid

C11H14O4 — CID 100987288

IUPAC(4E)-1-oxo-3a,6,7,8,9,9a-hexahydro-3H-cycloocta[c]furan-5-carboxylic acid
SMILESO=C(O)/C1=C/C2COC(=O)C2CCCC1
InChIInChI=1S/C11H14O4/c12-10(13)7-3-1-2-4-9-8(5-7)6-15-11(9)14/h5,8-9H,1-4,6H2,(H,12,13)/b7-5+
InChIKeyZZMFOICCOLPVLK-FNORWQNLSA-N
MW210.23 g/mol
LogP1.36
Rot. Bonds1

About (4E)-1-oxo-3a,6,7,8,9,9a-hexahydro-3H-cycloocta[c]furan-5-carboxylic acid

(4E)-1-oxo-3a,6,7,8,9,9a-hexahydro-3H-cycloocta[c]furan-5-carboxylic acid (PubChem CID 100987288) has the molecular formula C11H14O4 and a molecular weight of 210.23 g/mol. Its IUPAC name is (4E)-1-oxo-3a,6,7,8,9,9a-hexahydro-3H-cycloocta[c]furan-5-carboxylic acid.

Molecular Properties

Compound Name(4E)-1-oxo-3a,6,7,8,9,9a-hexahydro-3H-cycloocta[c]furan-5-carboxylic acid
PubChem CID100987288
Molecular FormulaC11H14O4
Molecular Weight210.23 g/mol
Exact Mass210.09
IUPAC Name(4E)-1-oxo-3a,6,7,8,9,9a-hexahydro-3H-cycloocta[c]furan-5-carboxylic acid
SMILESO=C(O)/C1=C/C2COC(=O)C2CCCC1
InChIInChI=1S/C11H14O4/c12-10(13)7-3-1-2-4-9-8(5-7)6-15-11(9)14/h5,8-9H,1-4,6H2,(H,12,13)/b7-5+
InChIKeyZZMFOICCOLPVLK-FNORWQNLSA-N
XLogP1.36
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4E)-1-oxo-3a,6,7,8,9,9a-hexahydro-3H-cycloocta[c]furan-5-carboxylic acid?
The IUPAC name of (4E)-1-oxo-3a,6,7,8,9,9a-hexahydro-3H-cycloocta[c]furan-5-carboxylic acid (CID 100987288) is (4E)-1-oxo-3a,6,7,8,9,9a-hexahydro-3H-cycloocta[c]furan-5-carboxylic acid.
What is the SMILES notation for (4E)-1-oxo-3a,6,7,8,9,9a-hexahydro-3H-cycloocta[c]furan-5-carboxylic acid?
The canonical SMILES for (4E)-1-oxo-3a,6,7,8,9,9a-hexahydro-3H-cycloocta[c]furan-5-carboxylic acid is O=C(O)/C1=C/C2COC(=O)C2CCCC1.
What is the InChIKey of (4E)-1-oxo-3a,6,7,8,9,9a-hexahydro-3H-cycloocta[c]furan-5-carboxylic acid?
The InChIKey is ZZMFOICCOLPVLK-FNORWQNLSA-N. The full InChI is InChI=1S/C11H14O4/c12-10(13)7-3-1-2-4-9-8(5-7)6-15-11(9)14/h5,8-9H,1-4,6H2,(H,12,13)/b7-5+.
What are the key properties of (4E)-1-oxo-3a,6,7,8,9,9a-hexahydro-3H-cycloocta[c]furan-5-carboxylic acid?
(4E)-1-oxo-3a,6,7,8,9,9a-hexahydro-3H-cycloocta[c]furan-5-carboxylic acid has a molecular weight of 210.23 g/mol, XLogP of 1.36, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-oxo-3a,6,7,8,9,9a-hexahydro-3H-cycloocta[c]furan-5-carboxylic acid is sourced from PubChem (CID 100987288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).