methyl (4R,6S)-4-ethoxy-6-(1,1,2-trimethoxy-2-oxoethyl)cyclohexene-1-carboxylate

C15H24O7 — CID 11404292

IUPACmethyl (4R,6S)-4-ethoxy-6-(1,1,2-trimethoxy-2-oxoethyl)cyclohexene-1-carboxylate
SMILESCCO[C@@H]1CC=C(C(=O)OC)[C@@H](C(OC)(OC)C(=O)OC)C1
InChIInChI=1S/C15H24O7/c1-6-22-10-7-8-11(13(16)18-2)12(9-10)15(20-4,21-5)14(17)19-3/h8,10,12H,6-7,9H2,1-5H3/t10-,12+/m1/s1
InChIKeyFEKSEMDLAGWZOZ-PWSUYJOCSA-N
MW316.35 g/mol
LogP1.06
Rot. Bonds7

About methyl (4R,6S)-4-ethoxy-6-(1,1,2-trimethoxy-2-oxoethyl)cyclohexene-1-carboxylate

methyl (4R,6S)-4-ethoxy-6-(1,1,2-trimethoxy-2-oxoethyl)cyclohexene-1-carboxylate (PubChem CID 11404292) has the molecular formula C15H24O7 and a molecular weight of 316.35 g/mol. Its IUPAC name is methyl (4R,6S)-4-ethoxy-6-(1,1,2-trimethoxy-2-oxoethyl)cyclohexene-1-carboxylate.

Molecular Properties

Compound Namemethyl (4R,6S)-4-ethoxy-6-(1,1,2-trimethoxy-2-oxoethyl)cyclohexene-1-carboxylate
PubChem CID11404292
Molecular FormulaC15H24O7
Molecular Weight316.35 g/mol
Exact Mass316.15
IUPAC Namemethyl (4R,6S)-4-ethoxy-6-(1,1,2-trimethoxy-2-oxoethyl)cyclohexene-1-carboxylate
SMILESCCO[C@@H]1CC=C(C(=O)OC)[C@@H](C(OC)(OC)C(=O)OC)C1
InChIInChI=1S/C15H24O7/c1-6-22-10-7-8-11(13(16)18-2)12(9-10)15(20-4,21-5)14(17)19-3/h8,10,12H,6-7,9H2,1-5H3/t10-,12+/m1/s1
InChIKeyFEKSEMDLAGWZOZ-PWSUYJOCSA-N
XLogP1.06
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (4R,6S)-4-ethoxy-6-(1,1,2-trimethoxy-2-oxoethyl)cyclohexene-1-carboxylate?
The IUPAC name of methyl (4R,6S)-4-ethoxy-6-(1,1,2-trimethoxy-2-oxoethyl)cyclohexene-1-carboxylate (CID 11404292) is methyl (4R,6S)-4-ethoxy-6-(1,1,2-trimethoxy-2-oxoethyl)cyclohexene-1-carboxylate.
What is the SMILES notation for methyl (4R,6S)-4-ethoxy-6-(1,1,2-trimethoxy-2-oxoethyl)cyclohexene-1-carboxylate?
The canonical SMILES for methyl (4R,6S)-4-ethoxy-6-(1,1,2-trimethoxy-2-oxoethyl)cyclohexene-1-carboxylate is CCO[C@@H]1CC=C(C(=O)OC)[C@@H](C(OC)(OC)C(=O)OC)C1.
What is the InChIKey of methyl (4R,6S)-4-ethoxy-6-(1,1,2-trimethoxy-2-oxoethyl)cyclohexene-1-carboxylate?
The InChIKey is FEKSEMDLAGWZOZ-PWSUYJOCSA-N. The full InChI is InChI=1S/C15H24O7/c1-6-22-10-7-8-11(13(16)18-2)12(9-10)15(20-4,21-5)14(17)19-3/h8,10,12H,6-7,9H2,1-5H3/t10-,12+/m1/s1.
What are the key properties of methyl (4R,6S)-4-ethoxy-6-(1,1,2-trimethoxy-2-oxoethyl)cyclohexene-1-carboxylate?
methyl (4R,6S)-4-ethoxy-6-(1,1,2-trimethoxy-2-oxoethyl)cyclohexene-1-carboxylate has a molecular weight of 316.35 g/mol, XLogP of 1.06, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R,6S)-4-ethoxy-6-(1,1,2-trimethoxy-2-oxoethyl)cyclohexene-1-carboxylate is sourced from PubChem (CID 11404292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).