[(1R,5Z,9R,10S)-6-methoxy-10-methyl-2-methylidene-7-oxo-10-bicyclo[7.2.0]undec-5-enyl]methyl acetate

C17H24O4 — CID 163015082

IUPAC[(1R,5Z,9R,10S)-6-methoxy-10-methyl-2-methylidene-7-oxo-10-bicyclo[7.2.0]undec-5-enyl]methyl acetate
SMILESC=C1CC/C=C(\OC)C(=O)C[C@@H]2[C@H]1C[C@]2(C)COC(C)=O
InChIInChI=1S/C17H24O4/c1-11-6-5-7-16(20-4)15(19)8-14-13(11)9-17(14,3)10-21-12(2)18/h7,13-14H,1,5-6,8-10H2,2-4H3/b16-7-/t13-,14+,17+/m0/s1
InChIKeyIBRCXFYYSQDOPL-GDRXQZHVSA-N
MW292.38 g/mol
LogP3.03
Rot. Bonds3

About [(1R,5Z,9R,10S)-6-methoxy-10-methyl-2-methylidene-7-oxo-10-bicyclo[7.2.0]undec-5-enyl]methyl acetate

[(1R,5Z,9R,10S)-6-methoxy-10-methyl-2-methylidene-7-oxo-10-bicyclo[7.2.0]undec-5-enyl]methyl acetate (PubChem CID 163015082) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is [(1R,5Z,9R,10S)-6-methoxy-10-methyl-2-methylidene-7-oxo-10-bicyclo[7.2.0]undec-5-enyl]methyl acetate.

Molecular Properties

Compound Name[(1R,5Z,9R,10S)-6-methoxy-10-methyl-2-methylidene-7-oxo-10-bicyclo[7.2.0]undec-5-enyl]methyl acetate
PubChem CID163015082
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Name[(1R,5Z,9R,10S)-6-methoxy-10-methyl-2-methylidene-7-oxo-10-bicyclo[7.2.0]undec-5-enyl]methyl acetate
SMILESC=C1CC/C=C(\OC)C(=O)C[C@@H]2[C@H]1C[C@]2(C)COC(C)=O
InChIInChI=1S/C17H24O4/c1-11-6-5-7-16(20-4)15(19)8-14-13(11)9-17(14,3)10-21-12(2)18/h7,13-14H,1,5-6,8-10H2,2-4H3/b16-7-/t13-,14+,17+/m0/s1
InChIKeyIBRCXFYYSQDOPL-GDRXQZHVSA-N
XLogP3.03
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,5Z,9R,10S)-6-methoxy-10-methyl-2-methylidene-7-oxo-10-bicyclo[7.2.0]undec-5-enyl]methyl acetate?
The IUPAC name of [(1R,5Z,9R,10S)-6-methoxy-10-methyl-2-methylidene-7-oxo-10-bicyclo[7.2.0]undec-5-enyl]methyl acetate (CID 163015082) is [(1R,5Z,9R,10S)-6-methoxy-10-methyl-2-methylidene-7-oxo-10-bicyclo[7.2.0]undec-5-enyl]methyl acetate.
What is the SMILES notation for [(1R,5Z,9R,10S)-6-methoxy-10-methyl-2-methylidene-7-oxo-10-bicyclo[7.2.0]undec-5-enyl]methyl acetate?
The canonical SMILES for [(1R,5Z,9R,10S)-6-methoxy-10-methyl-2-methylidene-7-oxo-10-bicyclo[7.2.0]undec-5-enyl]methyl acetate is C=C1CC/C=C(\OC)C(=O)C[C@@H]2[C@H]1C[C@]2(C)COC(C)=O.
What is the InChIKey of [(1R,5Z,9R,10S)-6-methoxy-10-methyl-2-methylidene-7-oxo-10-bicyclo[7.2.0]undec-5-enyl]methyl acetate?
The InChIKey is IBRCXFYYSQDOPL-GDRXQZHVSA-N. The full InChI is InChI=1S/C17H24O4/c1-11-6-5-7-16(20-4)15(19)8-14-13(11)9-17(14,3)10-21-12(2)18/h7,13-14H,1,5-6,8-10H2,2-4H3/b16-7-/t13-,14+,17+/m0/s1.
What are the key properties of [(1R,5Z,9R,10S)-6-methoxy-10-methyl-2-methylidene-7-oxo-10-bicyclo[7.2.0]undec-5-enyl]methyl acetate?
[(1R,5Z,9R,10S)-6-methoxy-10-methyl-2-methylidene-7-oxo-10-bicyclo[7.2.0]undec-5-enyl]methyl acetate has a molecular weight of 292.38 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5Z,9R,10S)-6-methoxy-10-methyl-2-methylidene-7-oxo-10-bicyclo[7.2.0]undec-5-enyl]methyl acetate is sourced from PubChem (CID 163015082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).