[(1S,2E,10R,11S)-3-formyl-11-methyl-7-methylidene-6-oxo-11-bicyclo[8.1.0]undec-2-enyl]methyl acetate

C17H22O4 — CID 10779860

IUPAC[(1S,2E,10R,11S)-3-formyl-11-methyl-7-methylidene-6-oxo-11-bicyclo[8.1.0]undec-2-enyl]methyl acetate
SMILESC=C1CC[C@@H]2[C@H](/C=C(/C=O)CCC1=O)[C@@]2(C)COC(C)=O
InChIInChI=1S/C17H22O4/c1-11-4-6-14-15(17(14,3)10-21-12(2)19)8-13(9-18)5-7-16(11)20/h8-9,14-15H,1,4-7,10H2,2-3H3/b13-8+/t14-,15+,17+/m1/s1
InChIKeyZUWPSFKGEACNOM-CFXMSHTJSA-N
MW290.36 g/mol
LogP2.63
Rot. Bonds3

About [(1S,2E,10R,11S)-3-formyl-11-methyl-7-methylidene-6-oxo-11-bicyclo[8.1.0]undec-2-enyl]methyl acetate

[(1S,2E,10R,11S)-3-formyl-11-methyl-7-methylidene-6-oxo-11-bicyclo[8.1.0]undec-2-enyl]methyl acetate (PubChem CID 10779860) has the molecular formula C17H22O4 and a molecular weight of 290.36 g/mol. Its IUPAC name is [(1S,2E,10R,11S)-3-formyl-11-methyl-7-methylidene-6-oxo-11-bicyclo[8.1.0]undec-2-enyl]methyl acetate.

Molecular Properties

Compound Name[(1S,2E,10R,11S)-3-formyl-11-methyl-7-methylidene-6-oxo-11-bicyclo[8.1.0]undec-2-enyl]methyl acetate
PubChem CID10779860
Molecular FormulaC17H22O4
Molecular Weight290.36 g/mol
Exact Mass290.15
IUPAC Name[(1S,2E,10R,11S)-3-formyl-11-methyl-7-methylidene-6-oxo-11-bicyclo[8.1.0]undec-2-enyl]methyl acetate
SMILESC=C1CC[C@@H]2[C@H](/C=C(/C=O)CCC1=O)[C@@]2(C)COC(C)=O
InChIInChI=1S/C17H22O4/c1-11-4-6-14-15(17(14,3)10-21-12(2)19)8-13(9-18)5-7-16(11)20/h8-9,14-15H,1,4-7,10H2,2-3H3/b13-8+/t14-,15+,17+/m1/s1
InChIKeyZUWPSFKGEACNOM-CFXMSHTJSA-N
XLogP2.63
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,2E,10R,11S)-3-formyl-11-methyl-7-methylidene-6-oxo-11-bicyclo[8.1.0]undec-2-enyl]methyl acetate?
The IUPAC name of [(1S,2E,10R,11S)-3-formyl-11-methyl-7-methylidene-6-oxo-11-bicyclo[8.1.0]undec-2-enyl]methyl acetate (CID 10779860) is [(1S,2E,10R,11S)-3-formyl-11-methyl-7-methylidene-6-oxo-11-bicyclo[8.1.0]undec-2-enyl]methyl acetate.
What is the SMILES notation for [(1S,2E,10R,11S)-3-formyl-11-methyl-7-methylidene-6-oxo-11-bicyclo[8.1.0]undec-2-enyl]methyl acetate?
The canonical SMILES for [(1S,2E,10R,11S)-3-formyl-11-methyl-7-methylidene-6-oxo-11-bicyclo[8.1.0]undec-2-enyl]methyl acetate is C=C1CC[C@@H]2[C@H](/C=C(/C=O)CCC1=O)[C@@]2(C)COC(C)=O.
What is the InChIKey of [(1S,2E,10R,11S)-3-formyl-11-methyl-7-methylidene-6-oxo-11-bicyclo[8.1.0]undec-2-enyl]methyl acetate?
The InChIKey is ZUWPSFKGEACNOM-CFXMSHTJSA-N. The full InChI is InChI=1S/C17H22O4/c1-11-4-6-14-15(17(14,3)10-21-12(2)19)8-13(9-18)5-7-16(11)20/h8-9,14-15H,1,4-7,10H2,2-3H3/b13-8+/t14-,15+,17+/m1/s1.
What are the key properties of [(1S,2E,10R,11S)-3-formyl-11-methyl-7-methylidene-6-oxo-11-bicyclo[8.1.0]undec-2-enyl]methyl acetate?
[(1S,2E,10R,11S)-3-formyl-11-methyl-7-methylidene-6-oxo-11-bicyclo[8.1.0]undec-2-enyl]methyl acetate has a molecular weight of 290.36 g/mol, XLogP of 2.63, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2E,10R,11S)-3-formyl-11-methyl-7-methylidene-6-oxo-11-bicyclo[8.1.0]undec-2-enyl]methyl acetate is sourced from PubChem (CID 10779860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).