(4S,8R,10S,14S)-11-ethyl-12-oxo-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradeca-2,5-diene-5-carboxylic acid

C14H14O6 — CID 131841671

IUPAC(4S,8R,10S,14S)-11-ethyl-12-oxo-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradeca-2,5-diene-5-carboxylic acid
SMILESCCC1C(=O)OC23C=C[C@@H]4C(C(=O)O)=CO[C@H](O[C@@H]12)[C@@H]43
InChIInChI=1S/C14H14O6/c1-2-6-10-14(20-12(6)17)4-3-7-8(11(15)16)5-18-13(19-10)9(7)14/h3-7,9-10,13H,2H2,1H3,(H,15,16)/t6?,7-,9-,10+,13-,14?/m1/s1
InChIKeyGRJLGDWPUYQSHL-QRPQFQDDSA-N
MW278.26 g/mol
LogP0.83
Rot. Bonds2

About (4S,8R,10S,14S)-11-ethyl-12-oxo-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradeca-2,5-diene-5-carboxylic acid

(4S,8R,10S,14S)-11-ethyl-12-oxo-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradeca-2,5-diene-5-carboxylic acid (PubChem CID 131841671) has the molecular formula C14H14O6 and a molecular weight of 278.26 g/mol. Its IUPAC name is (4S,8R,10S,14S)-11-ethyl-12-oxo-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradeca-2,5-diene-5-carboxylic acid.

Molecular Properties

Compound Name(4S,8R,10S,14S)-11-ethyl-12-oxo-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradeca-2,5-diene-5-carboxylic acid
PubChem CID131841671
Molecular FormulaC14H14O6
Molecular Weight278.26 g/mol
Exact Mass278.08
IUPAC Name(4S,8R,10S,14S)-11-ethyl-12-oxo-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradeca-2,5-diene-5-carboxylic acid
SMILESCCC1C(=O)OC23C=C[C@@H]4C(C(=O)O)=CO[C@H](O[C@@H]12)[C@@H]43
InChIInChI=1S/C14H14O6/c1-2-6-10-14(20-12(6)17)4-3-7-8(11(15)16)5-18-13(19-10)9(7)14/h3-7,9-10,13H,2H2,1H3,(H,15,16)/t6?,7-,9-,10+,13-,14?/m1/s1
InChIKeyGRJLGDWPUYQSHL-QRPQFQDDSA-N
XLogP0.83
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.26
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (4S,8R,10S,14S)-11-ethyl-12-oxo-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradeca-2,5-diene-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,8R,10S,14S)-11-ethyl-12-oxo-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradeca-2,5-diene-5-carboxylic acid?
The IUPAC name of (4S,8R,10S,14S)-11-ethyl-12-oxo-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradeca-2,5-diene-5-carboxylic acid (CID 131841671) is (4S,8R,10S,14S)-11-ethyl-12-oxo-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradeca-2,5-diene-5-carboxylic acid.
What is the SMILES notation for (4S,8R,10S,14S)-11-ethyl-12-oxo-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradeca-2,5-diene-5-carboxylic acid?
The canonical SMILES for (4S,8R,10S,14S)-11-ethyl-12-oxo-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradeca-2,5-diene-5-carboxylic acid is CCC1C(=O)OC23C=C[C@@H]4C(C(=O)O)=CO[C@H](O[C@@H]12)[C@@H]43.
What is the InChIKey of (4S,8R,10S,14S)-11-ethyl-12-oxo-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradeca-2,5-diene-5-carboxylic acid?
The InChIKey is GRJLGDWPUYQSHL-QRPQFQDDSA-N. The full InChI is InChI=1S/C14H14O6/c1-2-6-10-14(20-12(6)17)4-3-7-8(11(15)16)5-18-13(19-10)9(7)14/h3-7,9-10,13H,2H2,1H3,(H,15,16)/t6?,7-,9-,10+,13-,14?/m1/s1.
What are the key properties of (4S,8R,10S,14S)-11-ethyl-12-oxo-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradeca-2,5-diene-5-carboxylic acid?
(4S,8R,10S,14S)-11-ethyl-12-oxo-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradeca-2,5-diene-5-carboxylic acid has a molecular weight of 278.26 g/mol, XLogP of 0.83, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,8R,10S,14S)-11-ethyl-12-oxo-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradeca-2,5-diene-5-carboxylic acid is sourced from PubChem (CID 131841671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).