methyl (1S,5S)-5-acetyloxy-1-methyl-2-oxocyclohex-3-ene-1-carboxylate

C11H14O5 — CID 10082403

IUPACmethyl (1S,5S)-5-acetyloxy-1-methyl-2-oxocyclohex-3-ene-1-carboxylate
SMILESCOC(=O)[C@@]1(C)C[C@H](OC(C)=O)C=CC1=O
InChIInChI=1S/C11H14O5/c1-7(12)16-8-4-5-9(13)11(2,6-8)10(14)15-3/h4-5,8H,6H2,1-3H3/t8-,11+/m1/s1
InChIKeyZLLNYDGZOJRGON-KCJUWKMLSA-N
MW226.23 g/mol
LogP0.63
Rot. Bonds2

About methyl (1S,5S)-5-acetyloxy-1-methyl-2-oxocyclohex-3-ene-1-carboxylate

methyl (1S,5S)-5-acetyloxy-1-methyl-2-oxocyclohex-3-ene-1-carboxylate (PubChem CID 10082403) has the molecular formula C11H14O5 and a molecular weight of 226.23 g/mol. Its IUPAC name is methyl (1S,5S)-5-acetyloxy-1-methyl-2-oxocyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,5S)-5-acetyloxy-1-methyl-2-oxocyclohex-3-ene-1-carboxylate
PubChem CID10082403
Molecular FormulaC11H14O5
Molecular Weight226.23 g/mol
Exact Mass226.08
IUPAC Namemethyl (1S,5S)-5-acetyloxy-1-methyl-2-oxocyclohex-3-ene-1-carboxylate
SMILESCOC(=O)[C@@]1(C)C[C@H](OC(C)=O)C=CC1=O
InChIInChI=1S/C11H14O5/c1-7(12)16-8-4-5-9(13)11(2,6-8)10(14)15-3/h4-5,8H,6H2,1-3H3/t8-,11+/m1/s1
InChIKeyZLLNYDGZOJRGON-KCJUWKMLSA-N
XLogP0.63
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,5S)-5-acetyloxy-1-methyl-2-oxocyclohex-3-ene-1-carboxylate?
The IUPAC name of methyl (1S,5S)-5-acetyloxy-1-methyl-2-oxocyclohex-3-ene-1-carboxylate (CID 10082403) is methyl (1S,5S)-5-acetyloxy-1-methyl-2-oxocyclohex-3-ene-1-carboxylate.
What is the SMILES notation for methyl (1S,5S)-5-acetyloxy-1-methyl-2-oxocyclohex-3-ene-1-carboxylate?
The canonical SMILES for methyl (1S,5S)-5-acetyloxy-1-methyl-2-oxocyclohex-3-ene-1-carboxylate is COC(=O)[C@@]1(C)C[C@H](OC(C)=O)C=CC1=O.
What is the InChIKey of methyl (1S,5S)-5-acetyloxy-1-methyl-2-oxocyclohex-3-ene-1-carboxylate?
The InChIKey is ZLLNYDGZOJRGON-KCJUWKMLSA-N. The full InChI is InChI=1S/C11H14O5/c1-7(12)16-8-4-5-9(13)11(2,6-8)10(14)15-3/h4-5,8H,6H2,1-3H3/t8-,11+/m1/s1.
What are the key properties of methyl (1S,5S)-5-acetyloxy-1-methyl-2-oxocyclohex-3-ene-1-carboxylate?
methyl (1S,5S)-5-acetyloxy-1-methyl-2-oxocyclohex-3-ene-1-carboxylate has a molecular weight of 226.23 g/mol, XLogP of 0.63, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,5S)-5-acetyloxy-1-methyl-2-oxocyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 10082403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).