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

C18H26O4 — CID 162962243

IUPAC[(1S,5E,9R,10S)-6-(methoxymethyl)-10-methyl-2-methylidene-7-oxo-10-bicyclo[7.2.0]undec-5-enyl]methyl acetate
SMILESC=C1CC/C=C(\COC)C(=O)C[C@@H]2[C@@H]1C[C@]2(C)COC(C)=O
InChIInChI=1S/C18H26O4/c1-12-6-5-7-14(10-21-4)17(20)8-16-15(12)9-18(16,3)11-22-13(2)19/h7,15-16H,1,5-6,8-11H2,2-4H3/b14-7+/t15-,16-,18-/m1/s1
InChIKeyKCFAQTZVEDBYAS-JPBKCKCMSA-N
MW306.40 g/mol
LogP3.07
Rot. Bonds4

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

[(1S,5E,9R,10S)-6-(methoxymethyl)-10-methyl-2-methylidene-7-oxo-10-bicyclo[7.2.0]undec-5-enyl]methyl acetate (PubChem CID 162962243) has the molecular formula C18H26O4 and a molecular weight of 306.40 g/mol. Its IUPAC name is [(1S,5E,9R,10S)-6-(methoxymethyl)-10-methyl-2-methylidene-7-oxo-10-bicyclo[7.2.0]undec-5-enyl]methyl acetate.

Molecular Properties

Compound Name[(1S,5E,9R,10S)-6-(methoxymethyl)-10-methyl-2-methylidene-7-oxo-10-bicyclo[7.2.0]undec-5-enyl]methyl acetate
PubChem CID162962243
Molecular FormulaC18H26O4
Molecular Weight306.40 g/mol
Exact Mass306.18
IUPAC Name[(1S,5E,9R,10S)-6-(methoxymethyl)-10-methyl-2-methylidene-7-oxo-10-bicyclo[7.2.0]undec-5-enyl]methyl acetate
SMILESC=C1CC/C=C(\COC)C(=O)C[C@@H]2[C@@H]1C[C@]2(C)COC(C)=O
InChIInChI=1S/C18H26O4/c1-12-6-5-7-14(10-21-4)17(20)8-16-15(12)9-18(16,3)11-22-13(2)19/h7,15-16H,1,5-6,8-11H2,2-4H3/b14-7+/t15-,16-,18-/m1/s1
InChIKeyKCFAQTZVEDBYAS-JPBKCKCMSA-N
XLogP3.07
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 53.07
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 [(1S,5E,9R,10S)-6-(methoxymethyl)-10-methyl-2-methylidene-7-oxo-10-bicyclo[7.2.0]undec-5-enyl]methyl acetate?
The IUPAC name of [(1S,5E,9R,10S)-6-(methoxymethyl)-10-methyl-2-methylidene-7-oxo-10-bicyclo[7.2.0]undec-5-enyl]methyl acetate (CID 162962243) is [(1S,5E,9R,10S)-6-(methoxymethyl)-10-methyl-2-methylidene-7-oxo-10-bicyclo[7.2.0]undec-5-enyl]methyl acetate.
What is the SMILES notation for [(1S,5E,9R,10S)-6-(methoxymethyl)-10-methyl-2-methylidene-7-oxo-10-bicyclo[7.2.0]undec-5-enyl]methyl acetate?
The canonical SMILES for [(1S,5E,9R,10S)-6-(methoxymethyl)-10-methyl-2-methylidene-7-oxo-10-bicyclo[7.2.0]undec-5-enyl]methyl acetate is C=C1CC/C=C(\COC)C(=O)C[C@@H]2[C@@H]1C[C@]2(C)COC(C)=O.
What is the InChIKey of [(1S,5E,9R,10S)-6-(methoxymethyl)-10-methyl-2-methylidene-7-oxo-10-bicyclo[7.2.0]undec-5-enyl]methyl acetate?
The InChIKey is KCFAQTZVEDBYAS-JPBKCKCMSA-N. The full InChI is InChI=1S/C18H26O4/c1-12-6-5-7-14(10-21-4)17(20)8-16-15(12)9-18(16,3)11-22-13(2)19/h7,15-16H,1,5-6,8-11H2,2-4H3/b14-7+/t15-,16-,18-/m1/s1.
What are the key properties of [(1S,5E,9R,10S)-6-(methoxymethyl)-10-methyl-2-methylidene-7-oxo-10-bicyclo[7.2.0]undec-5-enyl]methyl acetate?
[(1S,5E,9R,10S)-6-(methoxymethyl)-10-methyl-2-methylidene-7-oxo-10-bicyclo[7.2.0]undec-5-enyl]methyl acetate has a molecular weight of 306.40 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5E,9R,10S)-6-(methoxymethyl)-10-methyl-2-methylidene-7-oxo-10-bicyclo[7.2.0]undec-5-enyl]methyl acetate is sourced from PubChem (CID 162962243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).