[(1R,4Z,9S,11R)-11-(acetyloxymethyl)-11-methyl-8-methylidene-3-oxo-4-bicyclo[7.2.0]undec-4-enyl]methyl acetate

C19H26O5 — CID 162976686

IUPAC[(1R,4Z,9S,11R)-11-(acetyloxymethyl)-11-methyl-8-methylidene-3-oxo-4-bicyclo[7.2.0]undec-4-enyl]methyl acetate
SMILESC=C1CC/C=C(/COC(C)=O)C(=O)C[C@@H]2[C@@H]1C[C@@]2(C)COC(C)=O
InChIInChI=1S/C19H26O5/c1-12-6-5-7-15(10-23-13(2)20)18(22)8-17-16(12)9-19(17,4)11-24-14(3)21/h7,16-17H,1,5-6,8-11H2,2-4H3/b15-7-/t16-,17-,19+/m1/s1
InChIKeyRYXSCMSHMBXDLZ-PKDKSTQKSA-N
MW334.41 g/mol
LogP2.99
Rot. Bonds4

About [(1R,4Z,9S,11R)-11-(acetyloxymethyl)-11-methyl-8-methylidene-3-oxo-4-bicyclo[7.2.0]undec-4-enyl]methyl acetate

[(1R,4Z,9S,11R)-11-(acetyloxymethyl)-11-methyl-8-methylidene-3-oxo-4-bicyclo[7.2.0]undec-4-enyl]methyl acetate (PubChem CID 162976686) has the molecular formula C19H26O5 and a molecular weight of 334.41 g/mol. Its IUPAC name is [(1R,4Z,9S,11R)-11-(acetyloxymethyl)-11-methyl-8-methylidene-3-oxo-4-bicyclo[7.2.0]undec-4-enyl]methyl acetate.

Molecular Properties

Compound Name[(1R,4Z,9S,11R)-11-(acetyloxymethyl)-11-methyl-8-methylidene-3-oxo-4-bicyclo[7.2.0]undec-4-enyl]methyl acetate
PubChem CID162976686
Molecular FormulaC19H26O5
Molecular Weight334.41 g/mol
Exact Mass334.18
IUPAC Name[(1R,4Z,9S,11R)-11-(acetyloxymethyl)-11-methyl-8-methylidene-3-oxo-4-bicyclo[7.2.0]undec-4-enyl]methyl acetate
SMILESC=C1CC/C=C(/COC(C)=O)C(=O)C[C@@H]2[C@@H]1C[C@@]2(C)COC(C)=O
InChIInChI=1S/C19H26O5/c1-12-6-5-7-15(10-23-13(2)20)18(22)8-17-16(12)9-19(17,4)11-24-14(3)21/h7,16-17H,1,5-6,8-11H2,2-4H3/b15-7-/t16-,17-,19+/m1/s1
InChIKeyRYXSCMSHMBXDLZ-PKDKSTQKSA-N
XLogP2.99
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.41
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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,4Z,9S,11R)-11-(acetyloxymethyl)-11-methyl-8-methylidene-3-oxo-4-bicyclo[7.2.0]undec-4-enyl]methyl acetate?
The IUPAC name of [(1R,4Z,9S,11R)-11-(acetyloxymethyl)-11-methyl-8-methylidene-3-oxo-4-bicyclo[7.2.0]undec-4-enyl]methyl acetate (CID 162976686) is [(1R,4Z,9S,11R)-11-(acetyloxymethyl)-11-methyl-8-methylidene-3-oxo-4-bicyclo[7.2.0]undec-4-enyl]methyl acetate.
What is the SMILES notation for [(1R,4Z,9S,11R)-11-(acetyloxymethyl)-11-methyl-8-methylidene-3-oxo-4-bicyclo[7.2.0]undec-4-enyl]methyl acetate?
The canonical SMILES for [(1R,4Z,9S,11R)-11-(acetyloxymethyl)-11-methyl-8-methylidene-3-oxo-4-bicyclo[7.2.0]undec-4-enyl]methyl acetate is C=C1CC/C=C(/COC(C)=O)C(=O)C[C@@H]2[C@@H]1C[C@@]2(C)COC(C)=O.
What is the InChIKey of [(1R,4Z,9S,11R)-11-(acetyloxymethyl)-11-methyl-8-methylidene-3-oxo-4-bicyclo[7.2.0]undec-4-enyl]methyl acetate?
The InChIKey is RYXSCMSHMBXDLZ-PKDKSTQKSA-N. The full InChI is InChI=1S/C19H26O5/c1-12-6-5-7-15(10-23-13(2)20)18(22)8-17-16(12)9-19(17,4)11-24-14(3)21/h7,16-17H,1,5-6,8-11H2,2-4H3/b15-7-/t16-,17-,19+/m1/s1.
What are the key properties of [(1R,4Z,9S,11R)-11-(acetyloxymethyl)-11-methyl-8-methylidene-3-oxo-4-bicyclo[7.2.0]undec-4-enyl]methyl acetate?
[(1R,4Z,9S,11R)-11-(acetyloxymethyl)-11-methyl-8-methylidene-3-oxo-4-bicyclo[7.2.0]undec-4-enyl]methyl acetate has a molecular weight of 334.41 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4Z,9S,11R)-11-(acetyloxymethyl)-11-methyl-8-methylidene-3-oxo-4-bicyclo[7.2.0]undec-4-enyl]methyl acetate is sourced from PubChem (CID 162976686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).