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

C17H24O4 — CID 15601256

IUPAC[(1R,4Z,9S,11S)-11-(hydroxymethyl)-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)CO
InChIInChI=1S/C17H24O4/c1-11-5-4-6-13(9-21-12(2)19)16(20)7-15-14(11)8-17(15,3)10-18/h6,14-15,18H,1,4-5,7-10H2,2-3H3/b13-6-/t14-,15-,17-/m1/s1
InChIKeyQAJQSFVKZGNURU-MWLSZEGLSA-N
MW292.38 g/mol
LogP2.42
Rot. Bonds3

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

[(1R,4Z,9S,11S)-11-(hydroxymethyl)-11-methyl-8-methylidene-3-oxo-4-bicyclo[7.2.0]undec-4-enyl]methyl acetate (PubChem CID 15601256) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is [(1R,4Z,9S,11S)-11-(hydroxymethyl)-11-methyl-8-methylidene-3-oxo-4-bicyclo[7.2.0]undec-4-enyl]methyl acetate.

Molecular Properties

Compound Name[(1R,4Z,9S,11S)-11-(hydroxymethyl)-11-methyl-8-methylidene-3-oxo-4-bicyclo[7.2.0]undec-4-enyl]methyl acetate
PubChem CID15601256
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Name[(1R,4Z,9S,11S)-11-(hydroxymethyl)-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)CO
InChIInChI=1S/C17H24O4/c1-11-5-4-6-13(9-21-12(2)19)16(20)7-15-14(11)8-17(15,3)10-18/h6,14-15,18H,1,4-5,7-10H2,2-3H3/b13-6-/t14-,15-,17-/m1/s1
InChIKeyQAJQSFVKZGNURU-MWLSZEGLSA-N
XLogP2.42
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.42
H-Bond Donors ≤ 51
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,4Z,9S,11S)-11-(hydroxymethyl)-11-methyl-8-methylidene-3-oxo-4-bicyclo[7.2.0]undec-4-enyl]methyl acetate?
The IUPAC name of [(1R,4Z,9S,11S)-11-(hydroxymethyl)-11-methyl-8-methylidene-3-oxo-4-bicyclo[7.2.0]undec-4-enyl]methyl acetate (CID 15601256) is [(1R,4Z,9S,11S)-11-(hydroxymethyl)-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,11S)-11-(hydroxymethyl)-11-methyl-8-methylidene-3-oxo-4-bicyclo[7.2.0]undec-4-enyl]methyl acetate?
The canonical SMILES for [(1R,4Z,9S,11S)-11-(hydroxymethyl)-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)CO.
What is the InChIKey of [(1R,4Z,9S,11S)-11-(hydroxymethyl)-11-methyl-8-methylidene-3-oxo-4-bicyclo[7.2.0]undec-4-enyl]methyl acetate?
The InChIKey is QAJQSFVKZGNURU-MWLSZEGLSA-N. The full InChI is InChI=1S/C17H24O4/c1-11-5-4-6-13(9-21-12(2)19)16(20)7-15-14(11)8-17(15,3)10-18/h6,14-15,18H,1,4-5,7-10H2,2-3H3/b13-6-/t14-,15-,17-/m1/s1.
What are the key properties of [(1R,4Z,9S,11S)-11-(hydroxymethyl)-11-methyl-8-methylidene-3-oxo-4-bicyclo[7.2.0]undec-4-enyl]methyl acetate?
[(1R,4Z,9S,11S)-11-(hydroxymethyl)-11-methyl-8-methylidene-3-oxo-4-bicyclo[7.2.0]undec-4-enyl]methyl acetate has a molecular weight of 292.38 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4Z,9S,11S)-11-(hydroxymethyl)-11-methyl-8-methylidene-3-oxo-4-bicyclo[7.2.0]undec-4-enyl]methyl acetate is sourced from PubChem (CID 15601256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).