[(1R)-2-hydroxy-4-methoxy-1,3-dimethyl-6-oxocyclohexa-2,4-dien-1-yl] (2R)-2-methylbutanoate

C14H20O5 — CID 135038390

IUPAC[(1R)-2-hydroxy-4-methoxy-1,3-dimethyl-6-oxocyclohexa-2,4-dien-1-yl] (2R)-2-methylbutanoate
SMILESCC[C@@H](C)C(=O)O[C@@]1(C)C(=O)C=C(OC)C(C)=C1O
InChIInChI=1S/C14H20O5/c1-6-8(2)13(17)19-14(4)11(15)7-10(18-5)9(3)12(14)16/h7-8,16H,6H2,1-5H3/t8-,14+/m1/s1
InChIKeyXHKAQZGBNIAGIH-CLAHSXSESA-N
MW268.31 g/mol
LogP2.28
Rot. Bonds4

About [(1R)-2-hydroxy-4-methoxy-1,3-dimethyl-6-oxocyclohexa-2,4-dien-1-yl] (2R)-2-methylbutanoate

[(1R)-2-hydroxy-4-methoxy-1,3-dimethyl-6-oxocyclohexa-2,4-dien-1-yl] (2R)-2-methylbutanoate (PubChem CID 135038390) has the molecular formula C14H20O5 and a molecular weight of 268.31 g/mol. Its IUPAC name is [(1R)-2-hydroxy-4-methoxy-1,3-dimethyl-6-oxocyclohexa-2,4-dien-1-yl] (2R)-2-methylbutanoate.

Molecular Properties

Compound Name[(1R)-2-hydroxy-4-methoxy-1,3-dimethyl-6-oxocyclohexa-2,4-dien-1-yl] (2R)-2-methylbutanoate
PubChem CID135038390
Molecular FormulaC14H20O5
Molecular Weight268.31 g/mol
Exact Mass268.13
IUPAC Name[(1R)-2-hydroxy-4-methoxy-1,3-dimethyl-6-oxocyclohexa-2,4-dien-1-yl] (2R)-2-methylbutanoate
SMILESCC[C@@H](C)C(=O)O[C@@]1(C)C(=O)C=C(OC)C(C)=C1O
InChIInChI=1S/C14H20O5/c1-6-8(2)13(17)19-14(4)11(15)7-10(18-5)9(3)12(14)16/h7-8,16H,6H2,1-5H3/t8-,14+/m1/s1
InChIKeyXHKAQZGBNIAGIH-CLAHSXSESA-N
XLogP2.28
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(1R)-2-hydroxy-4-methoxy-1,3-dimethyl-6-oxocyclohexa-2,4-dien-1-yl] (2R)-2-methylbutanoate?
The IUPAC name of [(1R)-2-hydroxy-4-methoxy-1,3-dimethyl-6-oxocyclohexa-2,4-dien-1-yl] (2R)-2-methylbutanoate (CID 135038390) is [(1R)-2-hydroxy-4-methoxy-1,3-dimethyl-6-oxocyclohexa-2,4-dien-1-yl] (2R)-2-methylbutanoate.
What is the SMILES notation for [(1R)-2-hydroxy-4-methoxy-1,3-dimethyl-6-oxocyclohexa-2,4-dien-1-yl] (2R)-2-methylbutanoate?
The canonical SMILES for [(1R)-2-hydroxy-4-methoxy-1,3-dimethyl-6-oxocyclohexa-2,4-dien-1-yl] (2R)-2-methylbutanoate is CC[C@@H](C)C(=O)O[C@@]1(C)C(=O)C=C(OC)C(C)=C1O.
What is the InChIKey of [(1R)-2-hydroxy-4-methoxy-1,3-dimethyl-6-oxocyclohexa-2,4-dien-1-yl] (2R)-2-methylbutanoate?
The InChIKey is XHKAQZGBNIAGIH-CLAHSXSESA-N. The full InChI is InChI=1S/C14H20O5/c1-6-8(2)13(17)19-14(4)11(15)7-10(18-5)9(3)12(14)16/h7-8,16H,6H2,1-5H3/t8-,14+/m1/s1.
What are the key properties of [(1R)-2-hydroxy-4-methoxy-1,3-dimethyl-6-oxocyclohexa-2,4-dien-1-yl] (2R)-2-methylbutanoate?
[(1R)-2-hydroxy-4-methoxy-1,3-dimethyl-6-oxocyclohexa-2,4-dien-1-yl] (2R)-2-methylbutanoate has a molecular weight of 268.31 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-hydroxy-4-methoxy-1,3-dimethyl-6-oxocyclohexa-2,4-dien-1-yl] (2R)-2-methylbutanoate is sourced from PubChem (CID 135038390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).