methyl (E,4R,5S,6R)-4-acetyloxy-6-methoxy-5-methyl-7-oxooct-2-enoate

C13H20O6 — CID 10038865

IUPACmethyl (E,4R,5S,6R)-4-acetyloxy-6-methoxy-5-methyl-7-oxooct-2-enoate
SMILESCOC(=O)/C=C/[C@@H](OC(C)=O)[C@H](C)[C@@H](OC)C(C)=O
InChIInChI=1S/C13H20O6/c1-8(13(18-5)9(2)14)11(19-10(3)15)6-7-12(16)17-4/h6-8,11,13H,1-5H3/b7-6+/t8-,11+,13+/m0/s1
InChIKeySUERXTAIVVMKIM-CZMSHBJFSA-N
MW272.30 g/mol
LogP0.89
Rot. Bonds7

About methyl (E,4R,5S,6R)-4-acetyloxy-6-methoxy-5-methyl-7-oxooct-2-enoate

methyl (E,4R,5S,6R)-4-acetyloxy-6-methoxy-5-methyl-7-oxooct-2-enoate (PubChem CID 10038865) has the molecular formula C13H20O6 and a molecular weight of 272.30 g/mol. Its IUPAC name is methyl (E,4R,5S,6R)-4-acetyloxy-6-methoxy-5-methyl-7-oxooct-2-enoate.

Molecular Properties

Compound Namemethyl (E,4R,5S,6R)-4-acetyloxy-6-methoxy-5-methyl-7-oxooct-2-enoate
PubChem CID10038865
Molecular FormulaC13H20O6
Molecular Weight272.30 g/mol
Exact Mass272.13
IUPAC Namemethyl (E,4R,5S,6R)-4-acetyloxy-6-methoxy-5-methyl-7-oxooct-2-enoate
SMILESCOC(=O)/C=C/[C@@H](OC(C)=O)[C@H](C)[C@@H](OC)C(C)=O
InChIInChI=1S/C13H20O6/c1-8(13(18-5)9(2)14)11(19-10(3)15)6-7-12(16)17-4/h6-8,11,13H,1-5H3/b7-6+/t8-,11+,13+/m0/s1
InChIKeySUERXTAIVVMKIM-CZMSHBJFSA-N
XLogP0.89
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Ufcywvgymrdumx-pkvxpvjzsa-
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preclavulone lactone I
CID 5283237
Preclavulone lactone II
CID 5283238
3-(5-Methoxy-4-oxocyclohex-2-en-1-yl)prop-2-enyl acetate
CID 90725405
(2S)-2-[(4R)-3-methylidene-2-oxoheptan-4-yl]-2H-furan-5-one
CID 121001197
3-Carbethoxy-4-ethoxy-2-hexene-5-one
CID 129810962
[(1S,5S)-5-acetyloxy-4-oxocyclohex-2-en-1-yl] acetate
CID 135025587
[(1R,5S)-5-acetyloxy-4-oxocyclohex-2-en-1-yl] acetate
CID 135043919
6,14-Dimethyl-1,7-dioxacyclotetradeca-3,9-diene-2,5,8,11-tetrone
CID 73025825
[2-(2-Acetyloxycyclohex-3-en-1-yl)-2-oxoethyl] acetate
CID 302094
(2R)-2-[(2R,4E,6E)-2-methyl-3-oxoocta-4,6-dienyl]-2H-pyran-5-one
CID 15727107
[(1R,6R)-3-methyl-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl] (E)-but-2-enoate
CID 162854298

Frequently Asked Questions

What is the IUPAC name of methyl (E,4R,5S,6R)-4-acetyloxy-6-methoxy-5-methyl-7-oxooct-2-enoate?
The IUPAC name of methyl (E,4R,5S,6R)-4-acetyloxy-6-methoxy-5-methyl-7-oxooct-2-enoate (CID 10038865) is methyl (E,4R,5S,6R)-4-acetyloxy-6-methoxy-5-methyl-7-oxooct-2-enoate.
What is the SMILES notation for methyl (E,4R,5S,6R)-4-acetyloxy-6-methoxy-5-methyl-7-oxooct-2-enoate?
The canonical SMILES for methyl (E,4R,5S,6R)-4-acetyloxy-6-methoxy-5-methyl-7-oxooct-2-enoate is COC(=O)/C=C/[C@@H](OC(C)=O)[C@H](C)[C@@H](OC)C(C)=O.
What is the InChIKey of methyl (E,4R,5S,6R)-4-acetyloxy-6-methoxy-5-methyl-7-oxooct-2-enoate?
The InChIKey is SUERXTAIVVMKIM-CZMSHBJFSA-N. The full InChI is InChI=1S/C13H20O6/c1-8(13(18-5)9(2)14)11(19-10(3)15)6-7-12(16)17-4/h6-8,11,13H,1-5H3/b7-6+/t8-,11+,13+/m0/s1.
What are the key properties of methyl (E,4R,5S,6R)-4-acetyloxy-6-methoxy-5-methyl-7-oxooct-2-enoate?
methyl (E,4R,5S,6R)-4-acetyloxy-6-methoxy-5-methyl-7-oxooct-2-enoate has a molecular weight of 272.30 g/mol, XLogP of 0.89, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,4R,5S,6R)-4-acetyloxy-6-methoxy-5-methyl-7-oxooct-2-enoate is sourced from PubChem (CID 10038865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).