[(1S,5R)-5-ethyl-5-hydroxy-4-methoxy-1-methyl-2,6-dioxocyclohex-3-en-1-yl] (2R)-2-methylbutanoate

C15H22O6 — CID 170988643

IUPAC[(1S,5R)-5-ethyl-5-hydroxy-4-methoxy-1-methyl-2,6-dioxocyclohex-3-en-1-yl] (2R)-2-methylbutanoate
SMILESCC[C@@H](C)C(=O)O[C@@]1(C)C(=O)C=C(OC)[C@](O)(CC)C1=O
InChIInChI=1S/C15H22O6/c1-6-9(3)12(17)21-14(4)10(16)8-11(20-5)15(19,7-2)13(14)18/h8-9,19H,6-7H2,1-5H3/t9-,14+,15-/m1/s1
InChIKeyZADJZUMOFDVXSD-TURNYIBQSA-N
MW298.34 g/mol
LogP1.16
Rot. Bonds5

About [(1S,5R)-5-ethyl-5-hydroxy-4-methoxy-1-methyl-2,6-dioxocyclohex-3-en-1-yl] (2R)-2-methylbutanoate

[(1S,5R)-5-ethyl-5-hydroxy-4-methoxy-1-methyl-2,6-dioxocyclohex-3-en-1-yl] (2R)-2-methylbutanoate (PubChem CID 170988643) has the molecular formula C15H22O6 and a molecular weight of 298.34 g/mol. Its IUPAC name is [(1S,5R)-5-ethyl-5-hydroxy-4-methoxy-1-methyl-2,6-dioxocyclohex-3-en-1-yl] (2R)-2-methylbutanoate.

Molecular Properties

Compound Name[(1S,5R)-5-ethyl-5-hydroxy-4-methoxy-1-methyl-2,6-dioxocyclohex-3-en-1-yl] (2R)-2-methylbutanoate
PubChem CID170988643
Molecular FormulaC15H22O6
Molecular Weight298.34 g/mol
Exact Mass298.14
IUPAC Name[(1S,5R)-5-ethyl-5-hydroxy-4-methoxy-1-methyl-2,6-dioxocyclohex-3-en-1-yl] (2R)-2-methylbutanoate
SMILESCC[C@@H](C)C(=O)O[C@@]1(C)C(=O)C=C(OC)[C@](O)(CC)C1=O
InChIInChI=1S/C15H22O6/c1-6-9(3)12(17)21-14(4)10(16)8-11(20-5)15(19,7-2)13(14)18/h8-9,19H,6-7H2,1-5H3/t9-,14+,15-/m1/s1
InChIKeyZADJZUMOFDVXSD-TURNYIBQSA-N
XLogP1.16
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 [(1S,5R)-5-ethyl-5-hydroxy-4-methoxy-1-methyl-2,6-dioxocyclohex-3-en-1-yl] (2R)-2-methylbutanoate?
The IUPAC name of [(1S,5R)-5-ethyl-5-hydroxy-4-methoxy-1-methyl-2,6-dioxocyclohex-3-en-1-yl] (2R)-2-methylbutanoate (CID 170988643) is [(1S,5R)-5-ethyl-5-hydroxy-4-methoxy-1-methyl-2,6-dioxocyclohex-3-en-1-yl] (2R)-2-methylbutanoate.
What is the SMILES notation for [(1S,5R)-5-ethyl-5-hydroxy-4-methoxy-1-methyl-2,6-dioxocyclohex-3-en-1-yl] (2R)-2-methylbutanoate?
The canonical SMILES for [(1S,5R)-5-ethyl-5-hydroxy-4-methoxy-1-methyl-2,6-dioxocyclohex-3-en-1-yl] (2R)-2-methylbutanoate is CC[C@@H](C)C(=O)O[C@@]1(C)C(=O)C=C(OC)[C@](O)(CC)C1=O.
What is the InChIKey of [(1S,5R)-5-ethyl-5-hydroxy-4-methoxy-1-methyl-2,6-dioxocyclohex-3-en-1-yl] (2R)-2-methylbutanoate?
The InChIKey is ZADJZUMOFDVXSD-TURNYIBQSA-N. The full InChI is InChI=1S/C15H22O6/c1-6-9(3)12(17)21-14(4)10(16)8-11(20-5)15(19,7-2)13(14)18/h8-9,19H,6-7H2,1-5H3/t9-,14+,15-/m1/s1.
What are the key properties of [(1S,5R)-5-ethyl-5-hydroxy-4-methoxy-1-methyl-2,6-dioxocyclohex-3-en-1-yl] (2R)-2-methylbutanoate?
[(1S,5R)-5-ethyl-5-hydroxy-4-methoxy-1-methyl-2,6-dioxocyclohex-3-en-1-yl] (2R)-2-methylbutanoate has a molecular weight of 298.34 g/mol, XLogP of 1.16, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R)-5-ethyl-5-hydroxy-4-methoxy-1-methyl-2,6-dioxocyclohex-3-en-1-yl] (2R)-2-methylbutanoate is sourced from PubChem (CID 170988643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).