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

C14H20O5 — CID 162892897

IUPAC[(1R,5R)-4-methoxy-1,5-dimethyl-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@@H](C)C1=O
InChIInChI=1S/C14H20O5/c1-6-8(2)13(17)19-14(4)11(15)7-10(18-5)9(3)12(14)16/h7-9H,6H2,1-5H3/t8-,9-,14-/m1/s1
InChIKeyWDHSIBDVOVMUBZ-RFXMVYNHSA-N
MW268.31 g/mol
LogP1.65
Rot. Bonds4

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

[(1R,5R)-4-methoxy-1,5-dimethyl-2,6-dioxocyclohex-3-en-1-yl] (2R)-2-methylbutanoate (PubChem CID 162892897) has the molecular formula C14H20O5 and a molecular weight of 268.31 g/mol. Its IUPAC name is [(1R,5R)-4-methoxy-1,5-dimethyl-2,6-dioxocyclohex-3-en-1-yl] (2R)-2-methylbutanoate.

Molecular Properties

Compound Name[(1R,5R)-4-methoxy-1,5-dimethyl-2,6-dioxocyclohex-3-en-1-yl] (2R)-2-methylbutanoate
PubChem CID162892897
Molecular FormulaC14H20O5
Molecular Weight268.31 g/mol
Exact Mass268.13
IUPAC Name[(1R,5R)-4-methoxy-1,5-dimethyl-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@@H](C)C1=O
InChIInChI=1S/C14H20O5/c1-6-8(2)13(17)19-14(4)11(15)7-10(18-5)9(3)12(14)16/h7-9H,6H2,1-5H3/t8-,9-,14-/m1/s1
InChIKeyWDHSIBDVOVMUBZ-RFXMVYNHSA-N
XLogP1.65
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 51.65
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 [(1R,5R)-4-methoxy-1,5-dimethyl-2,6-dioxocyclohex-3-en-1-yl] (2R)-2-methylbutanoate?
The IUPAC name of [(1R,5R)-4-methoxy-1,5-dimethyl-2,6-dioxocyclohex-3-en-1-yl] (2R)-2-methylbutanoate (CID 162892897) is [(1R,5R)-4-methoxy-1,5-dimethyl-2,6-dioxocyclohex-3-en-1-yl] (2R)-2-methylbutanoate.
What is the SMILES notation for [(1R,5R)-4-methoxy-1,5-dimethyl-2,6-dioxocyclohex-3-en-1-yl] (2R)-2-methylbutanoate?
The canonical SMILES for [(1R,5R)-4-methoxy-1,5-dimethyl-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@@H](C)C1=O.
What is the InChIKey of [(1R,5R)-4-methoxy-1,5-dimethyl-2,6-dioxocyclohex-3-en-1-yl] (2R)-2-methylbutanoate?
The InChIKey is WDHSIBDVOVMUBZ-RFXMVYNHSA-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/h7-9H,6H2,1-5H3/t8-,9-,14-/m1/s1.
What are the key properties of [(1R,5R)-4-methoxy-1,5-dimethyl-2,6-dioxocyclohex-3-en-1-yl] (2R)-2-methylbutanoate?
[(1R,5R)-4-methoxy-1,5-dimethyl-2,6-dioxocyclohex-3-en-1-yl] (2R)-2-methylbutanoate has a molecular weight of 268.31 g/mol, XLogP of 1.65, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5R)-4-methoxy-1,5-dimethyl-2,6-dioxocyclohex-3-en-1-yl] (2R)-2-methylbutanoate is sourced from PubChem (CID 162892897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).