[(1R,2R,7Z,10R,11R)-10-methyl-14-oxo-15-oxatricyclo[9.3.1.02,7]pentadec-7-en-10-yl] acetate

C17H24O4 — CID 11536633

IUPAC[(1R,2R,7Z,10R,11R)-10-methyl-14-oxo-15-oxatricyclo[9.3.1.02,7]pentadec-7-en-10-yl] acetate
SMILESCC(=O)O[C@]1(C)C/C=C2/CCCC[C@H]2[C@H]2O[C@@H]1CCC2=O
InChIInChI=1S/C17H24O4/c1-11(18)21-17(2)10-9-12-5-3-4-6-13(12)16-14(19)7-8-15(17)20-16/h9,13,15-16H,3-8,10H2,1-2H3/b12-9-/t13-,15-,16-,17-/m1/s1
InChIKeyPDOZNGZIIKVUSL-VLDDUASYSA-N
MW292.37 g/mol
LogP2.95
Rot. Bonds1

About [(1R,2R,7Z,10R,11R)-10-methyl-14-oxo-15-oxatricyclo[9.3.1.02,7]pentadec-7-en-10-yl] acetate

[(1R,2R,7Z,10R,11R)-10-methyl-14-oxo-15-oxatricyclo[9.3.1.02,7]pentadec-7-en-10-yl] acetate (PubChem CID 11536633) has the molecular formula C17H24O4 and a molecular weight of 292.37 g/mol. Its IUPAC name is [(1R,2R,7Z,10R,11R)-10-methyl-14-oxo-15-oxatricyclo[9.3.1.02,7]pentadec-7-en-10-yl] acetate.

Molecular Properties

Compound Name[(1R,2R,7Z,10R,11R)-10-methyl-14-oxo-15-oxatricyclo[9.3.1.02,7]pentadec-7-en-10-yl] acetate
PubChem CID11536633
Molecular FormulaC17H24O4
Molecular Weight292.37 g/mol
Exact Mass292.17
IUPAC Name[(1R,2R,7Z,10R,11R)-10-methyl-14-oxo-15-oxatricyclo[9.3.1.02,7]pentadec-7-en-10-yl] acetate
SMILESCC(=O)O[C@]1(C)C/C=C2/CCCC[C@H]2[C@H]2O[C@@H]1CCC2=O
InChIInChI=1S/C17H24O4/c1-11(18)21-17(2)10-9-12-5-3-4-6-13(12)16-14(19)7-8-15(17)20-16/h9,13,15-16H,3-8,10H2,1-2H3/b12-9-/t13-,15-,16-,17-/m1/s1
InChIKeyPDOZNGZIIKVUSL-VLDDUASYSA-N
XLogP2.95
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.37
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1R,2R,7Z,10R,11R)-10-methyl-14-oxo-15-oxatricyclo[9.3.1.02,7]pentadec-7-en-10-yl] acetate with MolForge

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Related Compounds

[(1R,2R,4E,7R)-2-methyl-8-oxo-11-oxabicyclo[5.3.1]undec-4-en-2-yl] acetate
CID 11218627
[(1R,2R,4Z,7R)-2-methyl-8-oxo-11-oxabicyclo[5.3.1]undec-4-en-2-yl] acetate
CID 15545199
[(2R,4E)-2-methyl-8-oxo-11-oxabicyclo[5.3.1]undec-4-en-2-yl] acetate
CID 134856987
[(1R,2R,3R,7E,10R,11R)-10-methyl-6,14-dioxo-3-propan-2-yl-15-oxatricyclo[9.3.1.02,7]pentadec-7-en-10-yl] acetate
CID 134970930
[(1R,2R,10R,11R)-10-methyl-14-oxo-15-oxatricyclo[9.3.1.02,7]pentadec-7-en-10-yl] acetate
CID 134971039
[3-(1-Cyclohexyl-2-methyl-1-oxopropan-2-yl)oxy-2-methylbutan-2-yl] cyclohex-2-ene-1-carboxylate
CID 143407020
[(1R,2R,4Z,7R)-2-methyl-8-oxo-5-[(2S)-1-tri(propan-2-yl)silyloxypropan-2-yl]-11-oxabicyclo[5.3.1]undec-4-en-2-yl] acetate
CID 10874098
[(1R,2S,4Z,7R)-2-methyl-8-oxo-11-oxabicyclo[5.3.1]undec-4-en-2-yl] acetate
CID 10879177
[(1R,2S,4E,7R)-2-methyl-8-oxo-11-oxabicyclo[5.3.1]undec-4-en-2-yl] acetate
CID 10966554
(3S,4aR,8R,8aR)-3-acetyl-5-methyl-8-propan-2-yl-3,4,4a,7,8,8a-hexahydroisochromen-1-one
CID 11196032
(3R,4aR,8R,8aR)-3-acetyl-5-methyl-8-propan-2-yl-3,4,4a,7,8,8a-hexahydroisochromen-1-one
CID 11345705
[(1S,8aR)-6-oxo-8a-prop-2-enyl-1,2,3,4,7,8-hexahydronaphthalen-1-yl] (2S)-2-acetyloxypropanoate
CID 11450037

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,7Z,10R,11R)-10-methyl-14-oxo-15-oxatricyclo[9.3.1.02,7]pentadec-7-en-10-yl] acetate?
The IUPAC name of [(1R,2R,7Z,10R,11R)-10-methyl-14-oxo-15-oxatricyclo[9.3.1.02,7]pentadec-7-en-10-yl] acetate (CID 11536633) is [(1R,2R,7Z,10R,11R)-10-methyl-14-oxo-15-oxatricyclo[9.3.1.02,7]pentadec-7-en-10-yl] acetate.
What is the SMILES notation for [(1R,2R,7Z,10R,11R)-10-methyl-14-oxo-15-oxatricyclo[9.3.1.02,7]pentadec-7-en-10-yl] acetate?
The canonical SMILES for [(1R,2R,7Z,10R,11R)-10-methyl-14-oxo-15-oxatricyclo[9.3.1.02,7]pentadec-7-en-10-yl] acetate is CC(=O)O[C@]1(C)C/C=C2/CCCC[C@H]2[C@H]2O[C@@H]1CCC2=O.
What is the InChIKey of [(1R,2R,7Z,10R,11R)-10-methyl-14-oxo-15-oxatricyclo[9.3.1.02,7]pentadec-7-en-10-yl] acetate?
The InChIKey is PDOZNGZIIKVUSL-VLDDUASYSA-N. The full InChI is InChI=1S/C17H24O4/c1-11(18)21-17(2)10-9-12-5-3-4-6-13(12)16-14(19)7-8-15(17)20-16/h9,13,15-16H,3-8,10H2,1-2H3/b12-9-/t13-,15-,16-,17-/m1/s1.
What are the key properties of [(1R,2R,7Z,10R,11R)-10-methyl-14-oxo-15-oxatricyclo[9.3.1.02,7]pentadec-7-en-10-yl] acetate?
[(1R,2R,7Z,10R,11R)-10-methyl-14-oxo-15-oxatricyclo[9.3.1.02,7]pentadec-7-en-10-yl] acetate has a molecular weight of 292.37 g/mol, XLogP of 2.95, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,7Z,10R,11R)-10-methyl-14-oxo-15-oxatricyclo[9.3.1.02,7]pentadec-7-en-10-yl] acetate is sourced from PubChem (CID 11536633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).