methyl 2-[(1R,4S,5S,7R)-7-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4-methoxy-2-oxo-6-oxabicyclo[3.2.1]octan-1-yl]acetate

C20H30O5 — CID 162932988

IUPACmethyl 2-[(1R,4S,5S,7R)-7-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4-methoxy-2-oxo-6-oxabicyclo[3.2.1]octan-1-yl]acetate
SMILESCOC(=O)C[C@]12C[C@H](O[C@@H]1/C=C(\C)CCC=C(C)C)[C@@H](OC)CC2=O
InChIInChI=1S/C20H30O5/c1-13(2)7-6-8-14(3)9-18-20(12-19(22)24-5)11-16(25-18)15(23-4)10-17(20)21/h7,9,15-16,18H,6,8,10-12H2,1-5H3/b14-9+/t15-,16-,18+,20-/m0/s1
InChIKeyUQMNIDMLSKXSQI-YKCJTAFSSA-N
MW350.46 g/mol
LogP3.37
Rot. Bonds7

About methyl 2-[(1R,4S,5S,7R)-7-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4-methoxy-2-oxo-6-oxabicyclo[3.2.1]octan-1-yl]acetate

methyl 2-[(1R,4S,5S,7R)-7-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4-methoxy-2-oxo-6-oxabicyclo[3.2.1]octan-1-yl]acetate (PubChem CID 162932988) has the molecular formula C20H30O5 and a molecular weight of 350.46 g/mol. Its IUPAC name is methyl 2-[(1R,4S,5S,7R)-7-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4-methoxy-2-oxo-6-oxabicyclo[3.2.1]octan-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1R,4S,5S,7R)-7-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4-methoxy-2-oxo-6-oxabicyclo[3.2.1]octan-1-yl]acetate
PubChem CID162932988
Molecular FormulaC20H30O5
Molecular Weight350.46 g/mol
Exact Mass350.21
IUPAC Namemethyl 2-[(1R,4S,5S,7R)-7-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4-methoxy-2-oxo-6-oxabicyclo[3.2.1]octan-1-yl]acetate
SMILESCOC(=O)C[C@]12C[C@H](O[C@@H]1/C=C(\C)CCC=C(C)C)[C@@H](OC)CC2=O
InChIInChI=1S/C20H30O5/c1-13(2)7-6-8-14(3)9-18-20(12-19(22)24-5)11-16(25-18)15(23-4)10-17(20)21/h7,9,15-16,18H,6,8,10-12H2,1-5H3/b14-9+/t15-,16-,18+,20-/m0/s1
InChIKeyUQMNIDMLSKXSQI-YKCJTAFSSA-N
XLogP3.37
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-[(1R,4S,5S,7R)-7-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4-methoxy-2-oxo-6-oxabicyclo[3.2.1]octan-1-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R,4S,5S,7R)-7-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4-methoxy-2-oxo-6-oxabicyclo[3.2.1]octan-1-yl]acetate?
The IUPAC name of methyl 2-[(1R,4S,5S,7R)-7-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4-methoxy-2-oxo-6-oxabicyclo[3.2.1]octan-1-yl]acetate (CID 162932988) is methyl 2-[(1R,4S,5S,7R)-7-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4-methoxy-2-oxo-6-oxabicyclo[3.2.1]octan-1-yl]acetate.
What is the SMILES notation for methyl 2-[(1R,4S,5S,7R)-7-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4-methoxy-2-oxo-6-oxabicyclo[3.2.1]octan-1-yl]acetate?
The canonical SMILES for methyl 2-[(1R,4S,5S,7R)-7-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4-methoxy-2-oxo-6-oxabicyclo[3.2.1]octan-1-yl]acetate is COC(=O)C[C@]12C[C@H](O[C@@H]1/C=C(\C)CCC=C(C)C)[C@@H](OC)CC2=O.
What is the InChIKey of methyl 2-[(1R,4S,5S,7R)-7-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4-methoxy-2-oxo-6-oxabicyclo[3.2.1]octan-1-yl]acetate?
The InChIKey is UQMNIDMLSKXSQI-YKCJTAFSSA-N. The full InChI is InChI=1S/C20H30O5/c1-13(2)7-6-8-14(3)9-18-20(12-19(22)24-5)11-16(25-18)15(23-4)10-17(20)21/h7,9,15-16,18H,6,8,10-12H2,1-5H3/b14-9+/t15-,16-,18+,20-/m0/s1.
What are the key properties of methyl 2-[(1R,4S,5S,7R)-7-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4-methoxy-2-oxo-6-oxabicyclo[3.2.1]octan-1-yl]acetate?
methyl 2-[(1R,4S,5S,7R)-7-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4-methoxy-2-oxo-6-oxabicyclo[3.2.1]octan-1-yl]acetate has a molecular weight of 350.46 g/mol, XLogP of 3.37, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1R,4S,5S,7R)-7-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4-methoxy-2-oxo-6-oxabicyclo[3.2.1]octan-1-yl]acetate is sourced from PubChem (CID 162932988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).