[(1R)-2-acetyloxy-4-methoxy-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl] (2R)-2-methylbutanoate

C16H22O6 — CID 101320234

IUPAC[(1R)-2-acetyloxy-4-methoxy-1,5-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)=C(OC)C=C1OC(C)=O
InChIInChI=1S/C16H22O6/c1-7-9(2)15(19)22-16(5)13(21-11(4)17)8-12(20-6)10(3)14(16)18/h8-9H,7H2,1-6H3/t9-,16-/m1/s1
InChIKeyKHLPUDAOXGHKTN-JDNHERCYSA-N
MW310.35 g/mol
LogP2.28
Rot. Bonds5

About [(1R)-2-acetyloxy-4-methoxy-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl] (2R)-2-methylbutanoate

[(1R)-2-acetyloxy-4-methoxy-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl] (2R)-2-methylbutanoate (PubChem CID 101320234) has the molecular formula C16H22O6 and a molecular weight of 310.35 g/mol. Its IUPAC name is [(1R)-2-acetyloxy-4-methoxy-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl] (2R)-2-methylbutanoate.

Molecular Properties

Compound Name[(1R)-2-acetyloxy-4-methoxy-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl] (2R)-2-methylbutanoate
PubChem CID101320234
Molecular FormulaC16H22O6
Molecular Weight310.35 g/mol
Exact Mass310.14
IUPAC Name[(1R)-2-acetyloxy-4-methoxy-1,5-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)=C(OC)C=C1OC(C)=O
InChIInChI=1S/C16H22O6/c1-7-9(2)15(19)22-16(5)13(21-11(4)17)8-12(20-6)10(3)14(16)18/h8-9H,7H2,1-6H3/t9-,16-/m1/s1
InChIKeyKHLPUDAOXGHKTN-JDNHERCYSA-N
XLogP2.28
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(1R)-2-acetyloxy-4-methoxy-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl] (2R)-2-methylbutanoate?
The IUPAC name of [(1R)-2-acetyloxy-4-methoxy-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl] (2R)-2-methylbutanoate (CID 101320234) is [(1R)-2-acetyloxy-4-methoxy-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl] (2R)-2-methylbutanoate.
What is the SMILES notation for [(1R)-2-acetyloxy-4-methoxy-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl] (2R)-2-methylbutanoate?
The canonical SMILES for [(1R)-2-acetyloxy-4-methoxy-1,5-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)=C(OC)C=C1OC(C)=O.
What is the InChIKey of [(1R)-2-acetyloxy-4-methoxy-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl] (2R)-2-methylbutanoate?
The InChIKey is KHLPUDAOXGHKTN-JDNHERCYSA-N. The full InChI is InChI=1S/C16H22O6/c1-7-9(2)15(19)22-16(5)13(21-11(4)17)8-12(20-6)10(3)14(16)18/h8-9H,7H2,1-6H3/t9-,16-/m1/s1.
What are the key properties of [(1R)-2-acetyloxy-4-methoxy-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl] (2R)-2-methylbutanoate?
[(1R)-2-acetyloxy-4-methoxy-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl] (2R)-2-methylbutanoate has a molecular weight of 310.35 g/mol, XLogP of 2.28, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-acetyloxy-4-methoxy-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl] (2R)-2-methylbutanoate is sourced from PubChem (CID 101320234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).