methyl (1R,2S)-1-(acetyloxymethyl)-2-(2-methoxy-2-oxoethyl)cyclohex-3-ene-1-carboxylate

C14H20O6 — CID 134980408

IUPACmethyl (1R,2S)-1-(acetyloxymethyl)-2-(2-methoxy-2-oxoethyl)cyclohex-3-ene-1-carboxylate
SMILESCOC(=O)C[C@H]1C=CCC[C@@]1(COC(C)=O)C(=O)OC
InChIInChI=1S/C14H20O6/c1-10(15)20-9-14(13(17)19-3)7-5-4-6-11(14)8-12(16)18-2/h4,6,11H,5,7-9H2,1-3H3/t11-,14+/m1/s1
InChIKeyDIPJMWYDHJTFQP-RISCZKNCSA-N
MW284.31 g/mol
LogP1.24
Rot. Bonds5

About methyl (1R,2S)-1-(acetyloxymethyl)-2-(2-methoxy-2-oxoethyl)cyclohex-3-ene-1-carboxylate

methyl (1R,2S)-1-(acetyloxymethyl)-2-(2-methoxy-2-oxoethyl)cyclohex-3-ene-1-carboxylate (PubChem CID 134980408) has the molecular formula C14H20O6 and a molecular weight of 284.31 g/mol. Its IUPAC name is methyl (1R,2S)-1-(acetyloxymethyl)-2-(2-methoxy-2-oxoethyl)cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S)-1-(acetyloxymethyl)-2-(2-methoxy-2-oxoethyl)cyclohex-3-ene-1-carboxylate
PubChem CID134980408
Molecular FormulaC14H20O6
Molecular Weight284.31 g/mol
Exact Mass284.13
IUPAC Namemethyl (1R,2S)-1-(acetyloxymethyl)-2-(2-methoxy-2-oxoethyl)cyclohex-3-ene-1-carboxylate
SMILESCOC(=O)C[C@H]1C=CCC[C@@]1(COC(C)=O)C(=O)OC
InChIInChI=1S/C14H20O6/c1-10(15)20-9-14(13(17)19-3)7-5-4-6-11(14)8-12(16)18-2/h4,6,11H,5,7-9H2,1-3H3/t11-,14+/m1/s1
InChIKeyDIPJMWYDHJTFQP-RISCZKNCSA-N
XLogP1.24
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S)-1-(acetyloxymethyl)-2-(2-methoxy-2-oxoethyl)cyclohex-3-ene-1-carboxylate?
The IUPAC name of methyl (1R,2S)-1-(acetyloxymethyl)-2-(2-methoxy-2-oxoethyl)cyclohex-3-ene-1-carboxylate (CID 134980408) is methyl (1R,2S)-1-(acetyloxymethyl)-2-(2-methoxy-2-oxoethyl)cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for methyl (1R,2S)-1-(acetyloxymethyl)-2-(2-methoxy-2-oxoethyl)cyclohex-3-ene-1-carboxylate?
The canonical SMILES for methyl (1R,2S)-1-(acetyloxymethyl)-2-(2-methoxy-2-oxoethyl)cyclohex-3-ene-1-carboxylate is COC(=O)C[C@H]1C=CCC[C@@]1(COC(C)=O)C(=O)OC.
What is the InChIKey of methyl (1R,2S)-1-(acetyloxymethyl)-2-(2-methoxy-2-oxoethyl)cyclohex-3-ene-1-carboxylate?
The InChIKey is DIPJMWYDHJTFQP-RISCZKNCSA-N. The full InChI is InChI=1S/C14H20O6/c1-10(15)20-9-14(13(17)19-3)7-5-4-6-11(14)8-12(16)18-2/h4,6,11H,5,7-9H2,1-3H3/t11-,14+/m1/s1.
What are the key properties of methyl (1R,2S)-1-(acetyloxymethyl)-2-(2-methoxy-2-oxoethyl)cyclohex-3-ene-1-carboxylate?
methyl (1R,2S)-1-(acetyloxymethyl)-2-(2-methoxy-2-oxoethyl)cyclohex-3-ene-1-carboxylate has a molecular weight of 284.31 g/mol, XLogP of 1.24, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S)-1-(acetyloxymethyl)-2-(2-methoxy-2-oxoethyl)cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 134980408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).