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

C15H20O7 — CID 10852562

IUPAC1-O-ethyl 6-O,7-O-dimethyl (1S,5R)-5-methyl-8-oxabicyclo[3.2.1]oct-6-ene-1,6,7-tricarboxylate
SMILESCCOC(=O)[C@@]12CCC[C@@](C)(O1)C(C(=O)OC)=C2C(=O)OC
InChIInChI=1S/C15H20O7/c1-5-21-13(18)15-8-6-7-14(2,22-15)9(11(16)19-3)10(15)12(17)20-4/h5-8H2,1-4H3/t14-,15+/m1/s1
InChIKeyIWSFTWSLNRXCLS-CABCVRRESA-N
MW312.32 g/mol
LogP0.90
Rot. Bonds4

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

1-O-ethyl 6-O,7-O-dimethyl (1S,5R)-5-methyl-8-oxabicyclo[3.2.1]oct-6-ene-1,6,7-tricarboxylate (PubChem CID 10852562) has the molecular formula C15H20O7 and a molecular weight of 312.32 g/mol. Its IUPAC name is 1-O-ethyl 6-O,7-O-dimethyl (1S,5R)-5-methyl-8-oxabicyclo[3.2.1]oct-6-ene-1,6,7-tricarboxylate.

Molecular Properties

Compound Name1-O-ethyl 6-O,7-O-dimethyl (1S,5R)-5-methyl-8-oxabicyclo[3.2.1]oct-6-ene-1,6,7-tricarboxylate
PubChem CID10852562
Molecular FormulaC15H20O7
Molecular Weight312.32 g/mol
Exact Mass312.12
IUPAC Name1-O-ethyl 6-O,7-O-dimethyl (1S,5R)-5-methyl-8-oxabicyclo[3.2.1]oct-6-ene-1,6,7-tricarboxylate
SMILESCCOC(=O)[C@@]12CCC[C@@](C)(O1)C(C(=O)OC)=C2C(=O)OC
InChIInChI=1S/C15H20O7/c1-5-21-13(18)15-8-6-7-14(2,22-15)9(11(16)19-3)10(15)12(17)20-4/h5-8H2,1-4H3/t14-,15+/m1/s1
InChIKeyIWSFTWSLNRXCLS-CABCVRRESA-N
XLogP0.90
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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

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Launch Full Analysis

Related Compounds

Methyl 5-methyl-2-oxo-8-oxabicyclo[3.2.1]oct-6-ene-6-carboxylate
CID 361140
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
Methyl 3-(2-methoxy-2-oxoethyl)-2-oxo-1-oxaspiro[4.5]dec-3-ene-4-carboxylate
CID 101497110
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
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
Trimethyl 7-oxabicyclo[2.2.1]hept-2-ene-1,2,3-tricarboxylate
CID 135049886
methyl 3-acetyl-2-oxo-5,6,7,8-tetrahydro-4H-cyclohepta[b]furan-8a-carboxylate
CID 101908124
ethyl 3-decyl-3-methoxy-5-methyl-2H-furan-4-carboxylate
CID 91117937
dimethyl (1R,5R)-1-hex-5-enyl-4-oxo-8-oxabicyclo[3.2.1]oct-6-ene-6,7-dicarboxylate
CID 10245560

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 6-O,7-O-dimethyl (1S,5R)-5-methyl-8-oxabicyclo[3.2.1]oct-6-ene-1,6,7-tricarboxylate?
The IUPAC name of 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) is 1-O-ethyl 6-O,7-O-dimethyl (1S,5R)-5-methyl-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 (1S,5R)-5-methyl-8-oxabicyclo[3.2.1]oct-6-ene-1,6,7-tricarboxylate?
The canonical SMILES for 1-O-ethyl 6-O,7-O-dimethyl (1S,5R)-5-methyl-8-oxabicyclo[3.2.1]oct-6-ene-1,6,7-tricarboxylate is CCOC(=O)[C@@]12CCC[C@@](C)(O1)C(C(=O)OC)=C2C(=O)OC.
What is the InChIKey of 1-O-ethyl 6-O,7-O-dimethyl (1S,5R)-5-methyl-8-oxabicyclo[3.2.1]oct-6-ene-1,6,7-tricarboxylate?
The InChIKey is IWSFTWSLNRXCLS-CABCVRRESA-N. The full InChI is InChI=1S/C15H20O7/c1-5-21-13(18)15-8-6-7-14(2,22-15)9(11(16)19-3)10(15)12(17)20-4/h5-8H2,1-4H3/t14-,15+/m1/s1.
What are the key properties of 1-O-ethyl 6-O,7-O-dimethyl (1S,5R)-5-methyl-8-oxabicyclo[3.2.1]oct-6-ene-1,6,7-tricarboxylate?
1-O-ethyl 6-O,7-O-dimethyl (1S,5R)-5-methyl-8-oxabicyclo[3.2.1]oct-6-ene-1,6,7-tricarboxylate has a molecular weight of 312.32 g/mol, XLogP of 0.90, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 6-O,7-O-dimethyl (1S,5R)-5-methyl-8-oxabicyclo[3.2.1]oct-6-ene-1,6,7-tricarboxylate is sourced from PubChem (CID 10852562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).