[(1R,2E,5E,9R)-2-formyl-6-methyl-9-[(2S)-6-methylhept-5-en-2-yl]cyclonona-2,5-dien-1-yl]methyl acetate

C22H34O3 — CID 23426830

IUPAC[(1R,2E,5E,9R)-2-formyl-6-methyl-9-[(2S)-6-methylhept-5-en-2-yl]cyclonona-2,5-dien-1-yl]methyl acetate
SMILESCC(=O)OC[C@H]1/C(C=O)=C/C/C=C(\C)CC[C@@H]1[C@@H](C)CCC=C(C)C
InChIInChI=1S/C22H34O3/c1-16(2)8-6-10-18(4)21-13-12-17(3)9-7-11-20(14-23)22(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-/m0/s1
InChIKeyVKIRISYSFIXHFV-GDLIJCQZSA-N
MW346.51 g/mol
LogP5.42
Rot. Bonds7

About [(1R,2E,5E,9R)-2-formyl-6-methyl-9-[(2S)-6-methylhept-5-en-2-yl]cyclonona-2,5-dien-1-yl]methyl acetate

[(1R,2E,5E,9R)-2-formyl-6-methyl-9-[(2S)-6-methylhept-5-en-2-yl]cyclonona-2,5-dien-1-yl]methyl acetate (PubChem CID 23426830) has the molecular formula C22H34O3 and a molecular weight of 346.51 g/mol. Its IUPAC name is [(1R,2E,5E,9R)-2-formyl-6-methyl-9-[(2S)-6-methylhept-5-en-2-yl]cyclonona-2,5-dien-1-yl]methyl acetate.

Molecular Properties

Compound Name[(1R,2E,5E,9R)-2-formyl-6-methyl-9-[(2S)-6-methylhept-5-en-2-yl]cyclonona-2,5-dien-1-yl]methyl acetate
PubChem CID23426830
Molecular FormulaC22H34O3
Molecular Weight346.51 g/mol
Exact Mass346.25
IUPAC Name[(1R,2E,5E,9R)-2-formyl-6-methyl-9-[(2S)-6-methylhept-5-en-2-yl]cyclonona-2,5-dien-1-yl]methyl acetate
SMILESCC(=O)OC[C@H]1/C(C=O)=C/C/C=C(\C)CC[C@@H]1[C@@H](C)CCC=C(C)C
InChIInChI=1S/C22H34O3/c1-16(2)8-6-10-18(4)21-13-12-17(3)9-7-11-20(14-23)22(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-/m0/s1
InChIKeyVKIRISYSFIXHFV-GDLIJCQZSA-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,9R)-2-formyl-6-methyl-9-[(2S)-6-methylhept-5-en-2-yl]cyclonona-2,5-dien-1-yl]methyl acetate with MolForge

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Related Compounds

Aristoyunnolin C
CID 71665735
(4S,4aR,7E,10E,11aR)-7-methyl-4-(4-methylpent-3-enyl)-1-oxo-4,4a,5,6,9,11a-hexahydro-3H-cyclonona[c]pyran-11-carbaldehyde
CID 21726356
Hydroxyacetyldictyolal
CID 23426744
[(1S,2E,5E,8R,9S)-9-[(1R)-1,5-dimethylhex-4-enyl]-2-formyl-8-hydroxy-6-methyl-cyclonona-2,5-dien-1-yl]methyl acetate
CID 118720807
(3aE,6E,10R,10aR)-7-methyl-10-[(2S)-6-methylhept-5-en-2-yl]-1,5,8,9,10,10a-hexahydrocyclonona[c]furan-3-one
CID 10402679
[(E,3S)-3,7-dimethyl-8-oxooct-6-enyl] (E,3S)-3,7-dimethyl-8-oxooct-6-enoate
CID 12047373
[(2S)-2-[(1R,2R,3E,6E,9S)-2,3-diformyl-9-hydroxy-7-methylcyclonona-3,6-dien-1-yl]-6-methylhept-5-enyl] acetate
CID 14865787
[(1R,3E,6E,8R,9R)-7,8-diformyl-3-methyl-9-[(2S)-6-methylhept-5-en-2-yl]cyclonona-3,6-dien-1-yl] acetate
CID 21579214
[2-Formyl-6-methyl-9-(6-methylhept-5-en-2-yl)cyclonona-2,5-dien-1-yl]methyl acetate
CID 74000117
[2-Formyl-8-hydroxy-6-methyl-9-(6-methylhept-5-en-2-yl)cyclonona-2,5-dien-1-yl]methyl acetate
CID 74051973
[(1S,3E,6E,8R,9R)-7,8-diformyl-3-methyl-9-[(2S)-6-methylhept-5-en-2-yl]cyclonona-3,6-dien-1-yl] acetate
CID 162851516
[(1R,3E,6E,8R,9R)-7,8-diformyl-3-methyl-9-[(2R)-6-methylhept-5-en-2-yl]cyclonona-3,6-dien-1-yl] acetate
CID 162851517

Frequently Asked Questions

What is the IUPAC name of [(1R,2E,5E,9R)-2-formyl-6-methyl-9-[(2S)-6-methylhept-5-en-2-yl]cyclonona-2,5-dien-1-yl]methyl acetate?
The IUPAC name of [(1R,2E,5E,9R)-2-formyl-6-methyl-9-[(2S)-6-methylhept-5-en-2-yl]cyclonona-2,5-dien-1-yl]methyl acetate (CID 23426830) is [(1R,2E,5E,9R)-2-formyl-6-methyl-9-[(2S)-6-methylhept-5-en-2-yl]cyclonona-2,5-dien-1-yl]methyl acetate.
What is the SMILES notation for [(1R,2E,5E,9R)-2-formyl-6-methyl-9-[(2S)-6-methylhept-5-en-2-yl]cyclonona-2,5-dien-1-yl]methyl acetate?
The canonical SMILES for [(1R,2E,5E,9R)-2-formyl-6-methyl-9-[(2S)-6-methylhept-5-en-2-yl]cyclonona-2,5-dien-1-yl]methyl acetate is CC(=O)OC[C@H]1/C(C=O)=C/C/C=C(\C)CC[C@@H]1[C@@H](C)CCC=C(C)C.
What is the InChIKey of [(1R,2E,5E,9R)-2-formyl-6-methyl-9-[(2S)-6-methylhept-5-en-2-yl]cyclonona-2,5-dien-1-yl]methyl acetate?
The InChIKey is VKIRISYSFIXHFV-GDLIJCQZSA-N. The full InChI is InChI=1S/C22H34O3/c1-16(2)8-6-10-18(4)21-13-12-17(3)9-7-11-20(14-23)22(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-/m0/s1.
What are the key properties of [(1R,2E,5E,9R)-2-formyl-6-methyl-9-[(2S)-6-methylhept-5-en-2-yl]cyclonona-2,5-dien-1-yl]methyl acetate?
[(1R,2E,5E,9R)-2-formyl-6-methyl-9-[(2S)-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,9R)-2-formyl-6-methyl-9-[(2S)-6-methylhept-5-en-2-yl]cyclonona-2,5-dien-1-yl]methyl acetate is sourced from PubChem (CID 23426830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).