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

C16H22O7 — CID 101323133

IUPAC[(1R,5R)-5-acetyloxy-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@@](C)(OC(C)=O)C1=O
InChIInChI=1S/C16H22O7/c1-7-9(2)13(19)23-15(4)11(18)8-12(21-6)16(5,14(15)20)22-10(3)17/h8-9H,7H2,1-6H3/t9-,15-,16-/m1/s1
InChIKeySZGRMGXVXUKNDH-FWGMWULZSA-N
MW326.35 g/mol
LogP1.34
Rot. Bonds5

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

[(1R,5R)-5-acetyloxy-4-methoxy-1,5-dimethyl-2,6-dioxocyclohex-3-en-1-yl] (2R)-2-methylbutanoate (PubChem CID 101323133) has the molecular formula C16H22O7 and a molecular weight of 326.35 g/mol. Its IUPAC name is [(1R,5R)-5-acetyloxy-4-methoxy-1,5-dimethyl-2,6-dioxocyclohex-3-en-1-yl] (2R)-2-methylbutanoate.

Molecular Properties

Compound Name[(1R,5R)-5-acetyloxy-4-methoxy-1,5-dimethyl-2,6-dioxocyclohex-3-en-1-yl] (2R)-2-methylbutanoate
PubChem CID101323133
Molecular FormulaC16H22O7
Molecular Weight326.35 g/mol
Exact Mass326.14
IUPAC Name[(1R,5R)-5-acetyloxy-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@@](C)(OC(C)=O)C1=O
InChIInChI=1S/C16H22O7/c1-7-9(2)13(19)23-15(4)11(18)8-12(21-6)16(5,14(15)20)22-10(3)17/h8-9H,7H2,1-6H3/t9-,15-,16-/m1/s1
InChIKeySZGRMGXVXUKNDH-FWGMWULZSA-N
XLogP1.34
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-acetyloxy-4-methoxy-1,5-dimethyl-2,6-dioxocyclohex-3-en-1-yl] (2R)-2-methylbutanoate?
The IUPAC name of [(1R,5R)-5-acetyloxy-4-methoxy-1,5-dimethyl-2,6-dioxocyclohex-3-en-1-yl] (2R)-2-methylbutanoate (CID 101323133) is [(1R,5R)-5-acetyloxy-4-methoxy-1,5-dimethyl-2,6-dioxocyclohex-3-en-1-yl] (2R)-2-methylbutanoate.
What is the SMILES notation for [(1R,5R)-5-acetyloxy-4-methoxy-1,5-dimethyl-2,6-dioxocyclohex-3-en-1-yl] (2R)-2-methylbutanoate?
The canonical SMILES for [(1R,5R)-5-acetyloxy-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@@](C)(OC(C)=O)C1=O.
What is the InChIKey of [(1R,5R)-5-acetyloxy-4-methoxy-1,5-dimethyl-2,6-dioxocyclohex-3-en-1-yl] (2R)-2-methylbutanoate?
The InChIKey is SZGRMGXVXUKNDH-FWGMWULZSA-N. The full InChI is InChI=1S/C16H22O7/c1-7-9(2)13(19)23-15(4)11(18)8-12(21-6)16(5,14(15)20)22-10(3)17/h8-9H,7H2,1-6H3/t9-,15-,16-/m1/s1.
What are the key properties of [(1R,5R)-5-acetyloxy-4-methoxy-1,5-dimethyl-2,6-dioxocyclohex-3-en-1-yl] (2R)-2-methylbutanoate?
[(1R,5R)-5-acetyloxy-4-methoxy-1,5-dimethyl-2,6-dioxocyclohex-3-en-1-yl] (2R)-2-methylbutanoate has a molecular weight of 326.35 g/mol, XLogP of 1.34, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5R)-5-acetyloxy-4-methoxy-1,5-dimethyl-2,6-dioxocyclohex-3-en-1-yl] (2R)-2-methylbutanoate is sourced from PubChem (CID 101323133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).