[(1R,2E,5E,8R)-2-formyl-6-methyl-8-[(2R)-6-methylhept-5-en-2-yl]cyclonona-2,5-dien-1-yl]methyl acetate

C22H34O3 — CID 163020767

IUPAC[(1R,2E,5E,8R)-2-formyl-6-methyl-8-[(2R)-6-methylhept-5-en-2-yl]cyclonona-2,5-dien-1-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1C[C@@H]([C@H](C)CCC=C(C)C)C/C(C)=C/C/C=C/1C=O
InChIInChI=1S/C22H34O3/c1-16(2)8-6-10-18(4)21-12-17(3)9-7-11-20(14-23)22(13-21)15-25-19(5)24/h8-9,11,14,18,21-22H,6-7,10,12-13,15H2,1-5H3/b17-9+,20-11+/t18-,21+,22+/m1/s1
InChIKeyFELJXVYIMMZQBA-BJYWFIDVSA-N
MW346.51 g/mol
LogP5.42
Rot. Bonds7

About [(1R,2E,5E,8R)-2-formyl-6-methyl-8-[(2R)-6-methylhept-5-en-2-yl]cyclonona-2,5-dien-1-yl]methyl acetate

[(1R,2E,5E,8R)-2-formyl-6-methyl-8-[(2R)-6-methylhept-5-en-2-yl]cyclonona-2,5-dien-1-yl]methyl acetate (PubChem CID 163020767) has the molecular formula C22H34O3 and a molecular weight of 346.51 g/mol. Its IUPAC name is [(1R,2E,5E,8R)-2-formyl-6-methyl-8-[(2R)-6-methylhept-5-en-2-yl]cyclonona-2,5-dien-1-yl]methyl acetate.

Molecular Properties

Compound Name[(1R,2E,5E,8R)-2-formyl-6-methyl-8-[(2R)-6-methylhept-5-en-2-yl]cyclonona-2,5-dien-1-yl]methyl acetate
PubChem CID163020767
Molecular FormulaC22H34O3
Molecular Weight346.51 g/mol
Exact Mass346.25
IUPAC Name[(1R,2E,5E,8R)-2-formyl-6-methyl-8-[(2R)-6-methylhept-5-en-2-yl]cyclonona-2,5-dien-1-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1C[C@@H]([C@H](C)CCC=C(C)C)C/C(C)=C/C/C=C/1C=O
InChIInChI=1S/C22H34O3/c1-16(2)8-6-10-18(4)21-12-17(3)9-7-11-20(14-23)22(13-21)15-25-19(5)24/h8-9,11,14,18,21-22H,6-7,10,12-13,15H2,1-5H3/b17-9+,20-11+/t18-,21+,22+/m1/s1
InChIKeyFELJXVYIMMZQBA-BJYWFIDVSA-N
XLogP5.42
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.51
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(1R,2E,5E,8R)-2-formyl-6-methyl-8-[(2R)-6-methylhept-5-en-2-yl]cyclonona-2,5-dien-1-yl]methyl acetate with MolForge

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Related Compounds

[(1R,4S,6R,10R)-7-formyl-4-[(2R)-6-methylhept-5-en-2-yl]-2-methylidene-10-bicyclo[4.3.1]dec-7-enyl] acetate
CID 162973994
[2-(2,3-diformyl-7-methylcyclonona-3,6-dien-1-yl)-6-methylhept-5-enyl] acetate
CID 162828692
(1E,4E,8R)-5-methyl-8-[(2R)-6-methylhept-5-en-2-yl]cyclonona-1,4-diene-1-carbaldehyde
CID 163028991
[(1R,3E,5S,6S,7R,9R)-4-formyl-7-hydroxy-9-methyl-6-[(2R)-6-methylhept-5-en-2-yl]-10-oxabicyclo[7.1.0]dec-3-en-5-yl]methyl acetate
CID 162880334
[(6E,9R,10S,10aS)-7-methyl-10-(6-methylhept-5-en-2-yl)-3-oxo-1,5,8,9,10,10a-hexahydrocyclonona[c]furan-9-yl] acetate
CID 163013310
(3aR,7S,8R,8aS)-8-hydroxy-1-methyl-7-(6-methylhept-5-en-2-yl)-3,3a,6,7,8,8a-hexahydroazulene-4-carbaldehyde
CID 10447671
(3aR,7S,8R,8aS)-8-hydroxy-1-methyl-7-[(2R)-6-methylhept-5-en-2-yl]-3,3a,6,7,8,8a-hexahydroazulene-4-carbaldehyde
CID 162976609
(7S,8R,9R)-7-hydroxy-9-[(S)-hydroxy-[(2R,4R,5S,7S,8R,12S)-7-hydroxy-5-methyl-8-[(2S)-6-methylhept-5-en-2-yl]-10-oxo-11-oxatricyclo[7.3.0.02,4]dodec-1(9)-en-12-yl]methyl]-5-methyl-8-[(2S)-6-methylhept-5-en-2-yl]cyclonona-1,4-diene-1-carbaldehyde
CID 162962811
[(1S,5S,6S,10R)-7-formyl-5-[(2R)-6-methylhept-5-en-2-yl]-2-methylidene-10-bicyclo[4.3.1]dec-7-enyl] acetate
CID 163056766
4-acetyloxy-5-(acetyloxymethyl)-8-(6-methylhept-5-en-2-yl)-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid
CID 162953180
ethyl 2-(6-methylhept-5-en-2-yl)cyclopropane-1-carboxylate
CID 175561082
(5E,8R,11S)-6-methyl-11-(6-methylhept-5-en-2-yl)-9-oxabicyclo[6.2.1]undec-5-ene-2,10-dione
CID 22832512

Frequently Asked Questions

What is the IUPAC name of [(1R,2E,5E,8R)-2-formyl-6-methyl-8-[(2R)-6-methylhept-5-en-2-yl]cyclonona-2,5-dien-1-yl]methyl acetate?
The IUPAC name of [(1R,2E,5E,8R)-2-formyl-6-methyl-8-[(2R)-6-methylhept-5-en-2-yl]cyclonona-2,5-dien-1-yl]methyl acetate (CID 163020767) is [(1R,2E,5E,8R)-2-formyl-6-methyl-8-[(2R)-6-methylhept-5-en-2-yl]cyclonona-2,5-dien-1-yl]methyl acetate.
What is the SMILES notation for [(1R,2E,5E,8R)-2-formyl-6-methyl-8-[(2R)-6-methylhept-5-en-2-yl]cyclonona-2,5-dien-1-yl]methyl acetate?
The canonical SMILES for [(1R,2E,5E,8R)-2-formyl-6-methyl-8-[(2R)-6-methylhept-5-en-2-yl]cyclonona-2,5-dien-1-yl]methyl acetate is CC(=O)OC[C@@H]1C[C@@H]([C@H](C)CCC=C(C)C)C/C(C)=C/C/C=C/1C=O.
What is the InChIKey of [(1R,2E,5E,8R)-2-formyl-6-methyl-8-[(2R)-6-methylhept-5-en-2-yl]cyclonona-2,5-dien-1-yl]methyl acetate?
The InChIKey is FELJXVYIMMZQBA-BJYWFIDVSA-N. The full InChI is InChI=1S/C22H34O3/c1-16(2)8-6-10-18(4)21-12-17(3)9-7-11-20(14-23)22(13-21)15-25-19(5)24/h8-9,11,14,18,21-22H,6-7,10,12-13,15H2,1-5H3/b17-9+,20-11+/t18-,21+,22+/m1/s1.
What are the key properties of [(1R,2E,5E,8R)-2-formyl-6-methyl-8-[(2R)-6-methylhept-5-en-2-yl]cyclonona-2,5-dien-1-yl]methyl acetate?
[(1R,2E,5E,8R)-2-formyl-6-methyl-8-[(2R)-6-methylhept-5-en-2-yl]cyclonona-2,5-dien-1-yl]methyl acetate has a molecular weight of 346.51 g/mol, XLogP of 5.42, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2E,5E,8R)-2-formyl-6-methyl-8-[(2R)-6-methylhept-5-en-2-yl]cyclonona-2,5-dien-1-yl]methyl acetate is sourced from PubChem (CID 163020767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).