methyl (2Z,4E)-5-[(1R,6S)-2,6-dimethyl-4-oxo-7-oxabicyclo[4.1.0]hept-2-en-1-yl]-3-methylpenta-2,4-dienoate

C15H18O4 — CID 126628289

IUPACmethyl (2Z,4E)-5-[(1R,6S)-2,6-dimethyl-4-oxo-7-oxabicyclo[4.1.0]hept-2-en-1-yl]-3-methylpenta-2,4-dienoate
SMILESCOC(=O)/C=C(C)\C=C\[C@]12O[C@@]1(C)CC(=O)C=C2C
InChIInChI=1S/C15H18O4/c1-10(7-13(17)18-4)5-6-15-11(2)8-12(16)9-14(15,3)19-15/h5-8H,9H2,1-4H3/b6-5+,10-7-/t14-,15+/m0/s1
InChIKeyWHIJJIIAVIOFBU-APERQWQTSA-N
MW262.31 g/mol
LogP2.11
Rot. Bonds3

About methyl (2Z,4E)-5-[(1R,6S)-2,6-dimethyl-4-oxo-7-oxabicyclo[4.1.0]hept-2-en-1-yl]-3-methylpenta-2,4-dienoate

methyl (2Z,4E)-5-[(1R,6S)-2,6-dimethyl-4-oxo-7-oxabicyclo[4.1.0]hept-2-en-1-yl]-3-methylpenta-2,4-dienoate (PubChem CID 126628289) has the molecular formula C15H18O4 and a molecular weight of 262.31 g/mol. Its IUPAC name is methyl (2Z,4E)-5-[(1R,6S)-2,6-dimethyl-4-oxo-7-oxabicyclo[4.1.0]hept-2-en-1-yl]-3-methylpenta-2,4-dienoate.

Molecular Properties

Compound Namemethyl (2Z,4E)-5-[(1R,6S)-2,6-dimethyl-4-oxo-7-oxabicyclo[4.1.0]hept-2-en-1-yl]-3-methylpenta-2,4-dienoate
PubChem CID126628289
Molecular FormulaC15H18O4
Molecular Weight262.31 g/mol
Exact Mass262.12
IUPAC Namemethyl (2Z,4E)-5-[(1R,6S)-2,6-dimethyl-4-oxo-7-oxabicyclo[4.1.0]hept-2-en-1-yl]-3-methylpenta-2,4-dienoate
SMILESCOC(=O)/C=C(C)\C=C\[C@]12O[C@@]1(C)CC(=O)C=C2C
InChIInChI=1S/C15H18O4/c1-10(7-13(17)18-4)5-6-15-11(2)8-12(16)9-14(15,3)19-15/h5-8H,9H2,1-4H3/b6-5+,10-7-/t14-,15+/m0/s1
InChIKeyWHIJJIIAVIOFBU-APERQWQTSA-N
XLogP2.11
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze methyl (2Z,4E)-5-[(1R,6S)-2,6-dimethyl-4-oxo-7-oxabicyclo[4.1.0]hept-2-en-1-yl]-3-methylpenta-2,4-dienoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2Z,4E)-5-[(1R,6S)-2,6-dimethyl-4-oxo-7-oxabicyclo[4.1.0]hept-2-en-1-yl]-3-methylpenta-2,4-dienoate?
The IUPAC name of methyl (2Z,4E)-5-[(1R,6S)-2,6-dimethyl-4-oxo-7-oxabicyclo[4.1.0]hept-2-en-1-yl]-3-methylpenta-2,4-dienoate (CID 126628289) is methyl (2Z,4E)-5-[(1R,6S)-2,6-dimethyl-4-oxo-7-oxabicyclo[4.1.0]hept-2-en-1-yl]-3-methylpenta-2,4-dienoate.
What is the SMILES notation for methyl (2Z,4E)-5-[(1R,6S)-2,6-dimethyl-4-oxo-7-oxabicyclo[4.1.0]hept-2-en-1-yl]-3-methylpenta-2,4-dienoate?
The canonical SMILES for methyl (2Z,4E)-5-[(1R,6S)-2,6-dimethyl-4-oxo-7-oxabicyclo[4.1.0]hept-2-en-1-yl]-3-methylpenta-2,4-dienoate is COC(=O)/C=C(C)\C=C\[C@]12O[C@@]1(C)CC(=O)C=C2C.
What is the InChIKey of methyl (2Z,4E)-5-[(1R,6S)-2,6-dimethyl-4-oxo-7-oxabicyclo[4.1.0]hept-2-en-1-yl]-3-methylpenta-2,4-dienoate?
The InChIKey is WHIJJIIAVIOFBU-APERQWQTSA-N. The full InChI is InChI=1S/C15H18O4/c1-10(7-13(17)18-4)5-6-15-11(2)8-12(16)9-14(15,3)19-15/h5-8H,9H2,1-4H3/b6-5+,10-7-/t14-,15+/m0/s1.
What are the key properties of methyl (2Z,4E)-5-[(1R,6S)-2,6-dimethyl-4-oxo-7-oxabicyclo[4.1.0]hept-2-en-1-yl]-3-methylpenta-2,4-dienoate?
methyl (2Z,4E)-5-[(1R,6S)-2,6-dimethyl-4-oxo-7-oxabicyclo[4.1.0]hept-2-en-1-yl]-3-methylpenta-2,4-dienoate has a molecular weight of 262.31 g/mol, XLogP of 2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z,4E)-5-[(1R,6S)-2,6-dimethyl-4-oxo-7-oxabicyclo[4.1.0]hept-2-en-1-yl]-3-methylpenta-2,4-dienoate is sourced from PubChem (CID 126628289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).