2-O-ethyl 1-O-propan-2-yl (1R,2S)-1-formyl-5-methylcyclohex-4-ene-1,2-dicarboxylate

C15H22O5 — CID 134979664

IUPAC2-O-ethyl 1-O-propan-2-yl (1R,2S)-1-formyl-5-methylcyclohex-4-ene-1,2-dicarboxylate
SMILESCCOC(=O)[C@H]1CC=C(C)C[C@@]1(C=O)C(=O)OC(C)C
InChIInChI=1S/C15H22O5/c1-5-19-13(17)12-7-6-11(4)8-15(12,9-16)14(18)20-10(2)3/h6,9-10,12H,5,7-8H2,1-4H3/t12-,15+/m1/s1
InChIKeyLCEUCFGSUQILQI-DOMZBBRYSA-N
MW282.34 g/mol
LogP2.04
Rot. Bonds5

About 2-O-ethyl 1-O-propan-2-yl (1R,2S)-1-formyl-5-methylcyclohex-4-ene-1,2-dicarboxylate

2-O-ethyl 1-O-propan-2-yl (1R,2S)-1-formyl-5-methylcyclohex-4-ene-1,2-dicarboxylate (PubChem CID 134979664) has the molecular formula C15H22O5 and a molecular weight of 282.34 g/mol. Its IUPAC name is 2-O-ethyl 1-O-propan-2-yl (1R,2S)-1-formyl-5-methylcyclohex-4-ene-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-ethyl 1-O-propan-2-yl (1R,2S)-1-formyl-5-methylcyclohex-4-ene-1,2-dicarboxylate
PubChem CID134979664
Molecular FormulaC15H22O5
Molecular Weight282.34 g/mol
Exact Mass282.15
IUPAC Name2-O-ethyl 1-O-propan-2-yl (1R,2S)-1-formyl-5-methylcyclohex-4-ene-1,2-dicarboxylate
SMILESCCOC(=O)[C@H]1CC=C(C)C[C@@]1(C=O)C(=O)OC(C)C
InChIInChI=1S/C15H22O5/c1-5-19-13(17)12-7-6-11(4)8-15(12,9-16)14(18)20-10(2)3/h6,9-10,12H,5,7-8H2,1-4H3/t12-,15+/m1/s1
InChIKeyLCEUCFGSUQILQI-DOMZBBRYSA-N
XLogP2.04
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-O-ethyl 1-O-propan-2-yl (1R,2S)-1-formyl-5-methylcyclohex-4-ene-1,2-dicarboxylate?
The IUPAC name of 2-O-ethyl 1-O-propan-2-yl (1R,2S)-1-formyl-5-methylcyclohex-4-ene-1,2-dicarboxylate (CID 134979664) is 2-O-ethyl 1-O-propan-2-yl (1R,2S)-1-formyl-5-methylcyclohex-4-ene-1,2-dicarboxylate.
What is the SMILES notation for 2-O-ethyl 1-O-propan-2-yl (1R,2S)-1-formyl-5-methylcyclohex-4-ene-1,2-dicarboxylate?
The canonical SMILES for 2-O-ethyl 1-O-propan-2-yl (1R,2S)-1-formyl-5-methylcyclohex-4-ene-1,2-dicarboxylate is CCOC(=O)[C@H]1CC=C(C)C[C@@]1(C=O)C(=O)OC(C)C.
What is the InChIKey of 2-O-ethyl 1-O-propan-2-yl (1R,2S)-1-formyl-5-methylcyclohex-4-ene-1,2-dicarboxylate?
The InChIKey is LCEUCFGSUQILQI-DOMZBBRYSA-N. The full InChI is InChI=1S/C15H22O5/c1-5-19-13(17)12-7-6-11(4)8-15(12,9-16)14(18)20-10(2)3/h6,9-10,12H,5,7-8H2,1-4H3/t12-,15+/m1/s1.
What are the key properties of 2-O-ethyl 1-O-propan-2-yl (1R,2S)-1-formyl-5-methylcyclohex-4-ene-1,2-dicarboxylate?
2-O-ethyl 1-O-propan-2-yl (1R,2S)-1-formyl-5-methylcyclohex-4-ene-1,2-dicarboxylate has a molecular weight of 282.34 g/mol, XLogP of 2.04, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-ethyl 1-O-propan-2-yl (1R,2S)-1-formyl-5-methylcyclohex-4-ene-1,2-dicarboxylate is sourced from PubChem (CID 134979664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).