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

C13H18O6 — CID 162984693

IUPAC[(1R,5R)-5-hydroxy-4-methoxy-5-methyl-2,6-dioxocyclohex-3-en-1-yl] (2R)-2-methylbutanoate
SMILESCC[C@@H](C)C(=O)O[C@@H]1C(=O)C=C(OC)[C@@](C)(O)C1=O
InChIInChI=1S/C13H18O6/c1-5-7(2)12(16)19-10-8(14)6-9(18-4)13(3,17)11(10)15/h6-7,10,17H,5H2,1-4H3/t7-,10-,13-/m1/s1
InChIKeyJWUYCQNPNLREFR-XBURVNOZSA-N
MW270.28 g/mol
LogP0.38
Rot. Bonds4

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

[(1R,5R)-5-hydroxy-4-methoxy-5-methyl-2,6-dioxocyclohex-3-en-1-yl] (2R)-2-methylbutanoate (PubChem CID 162984693) has the molecular formula C13H18O6 and a molecular weight of 270.28 g/mol. Its IUPAC name is [(1R,5R)-5-hydroxy-4-methoxy-5-methyl-2,6-dioxocyclohex-3-en-1-yl] (2R)-2-methylbutanoate.

Molecular Properties

Compound Name[(1R,5R)-5-hydroxy-4-methoxy-5-methyl-2,6-dioxocyclohex-3-en-1-yl] (2R)-2-methylbutanoate
PubChem CID162984693
Molecular FormulaC13H18O6
Molecular Weight270.28 g/mol
Exact Mass270.11
IUPAC Name[(1R,5R)-5-hydroxy-4-methoxy-5-methyl-2,6-dioxocyclohex-3-en-1-yl] (2R)-2-methylbutanoate
SMILESCC[C@@H](C)C(=O)O[C@@H]1C(=O)C=C(OC)[C@@](C)(O)C1=O
InChIInChI=1S/C13H18O6/c1-5-7(2)12(16)19-10-8(14)6-9(18-4)13(3,17)11(10)15/h6-7,10,17H,5H2,1-4H3/t7-,10-,13-/m1/s1
InChIKeyJWUYCQNPNLREFR-XBURVNOZSA-N
XLogP0.38
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 50.38
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 [(1R,5R)-5-hydroxy-4-methoxy-5-methyl-2,6-dioxocyclohex-3-en-1-yl] (2R)-2-methylbutanoate?
The IUPAC name of [(1R,5R)-5-hydroxy-4-methoxy-5-methyl-2,6-dioxocyclohex-3-en-1-yl] (2R)-2-methylbutanoate (CID 162984693) is [(1R,5R)-5-hydroxy-4-methoxy-5-methyl-2,6-dioxocyclohex-3-en-1-yl] (2R)-2-methylbutanoate.
What is the SMILES notation for [(1R,5R)-5-hydroxy-4-methoxy-5-methyl-2,6-dioxocyclohex-3-en-1-yl] (2R)-2-methylbutanoate?
The canonical SMILES for [(1R,5R)-5-hydroxy-4-methoxy-5-methyl-2,6-dioxocyclohex-3-en-1-yl] (2R)-2-methylbutanoate is CC[C@@H](C)C(=O)O[C@@H]1C(=O)C=C(OC)[C@@](C)(O)C1=O.
What is the InChIKey of [(1R,5R)-5-hydroxy-4-methoxy-5-methyl-2,6-dioxocyclohex-3-en-1-yl] (2R)-2-methylbutanoate?
The InChIKey is JWUYCQNPNLREFR-XBURVNOZSA-N. The full InChI is InChI=1S/C13H18O6/c1-5-7(2)12(16)19-10-8(14)6-9(18-4)13(3,17)11(10)15/h6-7,10,17H,5H2,1-4H3/t7-,10-,13-/m1/s1.
What are the key properties of [(1R,5R)-5-hydroxy-4-methoxy-5-methyl-2,6-dioxocyclohex-3-en-1-yl] (2R)-2-methylbutanoate?
[(1R,5R)-5-hydroxy-4-methoxy-5-methyl-2,6-dioxocyclohex-3-en-1-yl] (2R)-2-methylbutanoate has a molecular weight of 270.28 g/mol, XLogP of 0.38, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5R)-5-hydroxy-4-methoxy-5-methyl-2,6-dioxocyclohex-3-en-1-yl] (2R)-2-methylbutanoate is sourced from PubChem (CID 162984693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).