1-O-ethyl 6-O,7-O-dimethyl (1R,5R)-2-oxo-5-pentyl-8-oxabicyclo[3.2.1]oct-6-ene-1,6,7-tricarboxylate

C19H26O8 — CID 122378797

IUPAC1-O-ethyl 6-O,7-O-dimethyl (1R,5R)-2-oxo-5-pentyl-8-oxabicyclo[3.2.1]oct-6-ene-1,6,7-tricarboxylate
SMILESCCCCC[C@]12CCC(=O)[C@](C(=O)OCC)(O1)C(C(=O)OC)=C2C(=O)OC
InChIInChI=1S/C19H26O8/c1-5-7-8-10-18-11-9-12(20)19(27-18,17(23)26-6-2)14(16(22)25-4)13(18)15(21)24-3/h5-11H2,1-4H3/t18-,19+/m1/s1
InChIKeyLJQRSUZIKXNWIO-MOPGFXCFSA-N
MW382.41 g/mol
LogP1.64
Rot. Bonds8

About 1-O-ethyl 6-O,7-O-dimethyl (1R,5R)-2-oxo-5-pentyl-8-oxabicyclo[3.2.1]oct-6-ene-1,6,7-tricarboxylate

1-O-ethyl 6-O,7-O-dimethyl (1R,5R)-2-oxo-5-pentyl-8-oxabicyclo[3.2.1]oct-6-ene-1,6,7-tricarboxylate (PubChem CID 122378797) has the molecular formula C19H26O8 and a molecular weight of 382.41 g/mol. Its IUPAC name is 1-O-ethyl 6-O,7-O-dimethyl (1R,5R)-2-oxo-5-pentyl-8-oxabicyclo[3.2.1]oct-6-ene-1,6,7-tricarboxylate.

Molecular Properties

Compound Name1-O-ethyl 6-O,7-O-dimethyl (1R,5R)-2-oxo-5-pentyl-8-oxabicyclo[3.2.1]oct-6-ene-1,6,7-tricarboxylate
PubChem CID122378797
Molecular FormulaC19H26O8
Molecular Weight382.41 g/mol
Exact Mass382.16
IUPAC Name1-O-ethyl 6-O,7-O-dimethyl (1R,5R)-2-oxo-5-pentyl-8-oxabicyclo[3.2.1]oct-6-ene-1,6,7-tricarboxylate
SMILESCCCCC[C@]12CCC(=O)[C@](C(=O)OCC)(O1)C(C(=O)OC)=C2C(=O)OC
InChIInChI=1S/C19H26O8/c1-5-7-8-10-18-11-9-12(20)19(27-18,17(23)26-6-2)14(16(22)25-4)13(18)15(21)24-3/h5-11H2,1-4H3/t18-,19+/m1/s1
InChIKeyLJQRSUZIKXNWIO-MOPGFXCFSA-N
XLogP1.64
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.41
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 1-O-ethyl 6-O,7-O-dimethyl (1R,5R)-2-oxo-5-pentyl-8-oxabicyclo[3.2.1]oct-6-ene-1,6,7-tricarboxylate with MolForge

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Launch Full Analysis

Related Compounds

Dimethyl 2,6-dioxo-1-oxaspiro[4.6]undec-3-ene-3,4-dicarboxylate
CID 364664
Dimethyl 1-methyl-4-oxo-8-oxabicyclo[3.2.1]oct-6-ene-6,7-dicarboxylate
CID 379169
1-Ethyl 6,7-dimethyl 2-oxo-8-oxabicyclo[3.2.1]oct-6-ene-1,6,7-tricarboxylate
CID 379187
dimethyl (1R,5R)-1-methyl-4-oxo-8-oxabicyclo[3.2.1]oct-6-ene-6,7-dicarboxylate
CID 11021425
1-O-ethyl 6-O,7-O-dimethyl (1R,5S)-2-oxo-5-[(E)-pent-1-enyl]-8-oxabicyclo[3.2.1]oct-6-ene-1,6,7-tricarboxylate
CID 122378795
methyl 3-acetyl-2-oxo-5,6,7,8-tetrahydro-4H-cyclohepta[b]furan-8a-carboxylate
CID 101908124
dimethyl (1R,5R)-1-hex-5-enyl-4-oxo-8-oxabicyclo[3.2.1]oct-6-ene-6,7-dicarboxylate
CID 10245560
dimethyl (1R,5R)-1-hept-6-enyl-4-oxo-8-oxabicyclo[3.2.1]oct-6-ene-6,7-dicarboxylate
CID 10382367
dimethyl (1R,5R)-1-but-3-enyl-4-oxo-8-oxabicyclo[3.2.1]oct-6-ene-6,7-dicarboxylate
CID 10447147
dimethyl (1S,5R)-1-acetyl-5-methyl-8-oxabicyclo[3.2.1]oct-6-ene-6,7-dicarboxylate
CID 10636596
1-O-ethyl 6-O,7-O-dimethyl (1S,5R)-5-methyl-8-oxabicyclo[3.2.1]oct-6-ene-1,6,7-tricarboxylate
CID 10852562
8-O-ethyl 9-O,10-O-dimethyl (1R,5R,8R)-7-oxo-11-oxatricyclo[6.2.1.01,5]undec-9-ene-8,9,10-tricarboxylate
CID 11198951

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 6-O,7-O-dimethyl (1R,5R)-2-oxo-5-pentyl-8-oxabicyclo[3.2.1]oct-6-ene-1,6,7-tricarboxylate?
The IUPAC name of 1-O-ethyl 6-O,7-O-dimethyl (1R,5R)-2-oxo-5-pentyl-8-oxabicyclo[3.2.1]oct-6-ene-1,6,7-tricarboxylate (CID 122378797) is 1-O-ethyl 6-O,7-O-dimethyl (1R,5R)-2-oxo-5-pentyl-8-oxabicyclo[3.2.1]oct-6-ene-1,6,7-tricarboxylate.
What is the SMILES notation for 1-O-ethyl 6-O,7-O-dimethyl (1R,5R)-2-oxo-5-pentyl-8-oxabicyclo[3.2.1]oct-6-ene-1,6,7-tricarboxylate?
The canonical SMILES for 1-O-ethyl 6-O,7-O-dimethyl (1R,5R)-2-oxo-5-pentyl-8-oxabicyclo[3.2.1]oct-6-ene-1,6,7-tricarboxylate is CCCCC[C@]12CCC(=O)[C@](C(=O)OCC)(O1)C(C(=O)OC)=C2C(=O)OC.
What is the InChIKey of 1-O-ethyl 6-O,7-O-dimethyl (1R,5R)-2-oxo-5-pentyl-8-oxabicyclo[3.2.1]oct-6-ene-1,6,7-tricarboxylate?
The InChIKey is LJQRSUZIKXNWIO-MOPGFXCFSA-N. The full InChI is InChI=1S/C19H26O8/c1-5-7-8-10-18-11-9-12(20)19(27-18,17(23)26-6-2)14(16(22)25-4)13(18)15(21)24-3/h5-11H2,1-4H3/t18-,19+/m1/s1.
What are the key properties of 1-O-ethyl 6-O,7-O-dimethyl (1R,5R)-2-oxo-5-pentyl-8-oxabicyclo[3.2.1]oct-6-ene-1,6,7-tricarboxylate?
1-O-ethyl 6-O,7-O-dimethyl (1R,5R)-2-oxo-5-pentyl-8-oxabicyclo[3.2.1]oct-6-ene-1,6,7-tricarboxylate has a molecular weight of 382.41 g/mol, XLogP of 1.64, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 6-O,7-O-dimethyl (1R,5R)-2-oxo-5-pentyl-8-oxabicyclo[3.2.1]oct-6-ene-1,6,7-tricarboxylate is sourced from PubChem (CID 122378797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).