[(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

C22H32O4 — CID 162851516

IUPAC[(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
SMILESCC(=O)O[C@H]1C/C(C)=C/C/C=C(/C=O)[C@H](C=O)[C@H]1[C@@H](C)CCC=C(C)C
InChIInChI=1S/C22H32O4/c1-15(2)8-6-10-17(4)22-20(14-24)19(13-23)11-7-9-16(3)12-21(22)26-18(5)25/h8-9,11,13-14,17,20-22H,6-7,10,12H2,1-5H3/b16-9+,19-11-/t17-,20-,21-,22+/m0/s1
InChIKeyBRAYWWGCSCTEOS-ZWLOZJGOSA-N
MW360.49 g/mol
LogP4.60
Rot. Bonds7

About [(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

[(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 (PubChem CID 162851516) has the molecular formula C22H32O4 and a molecular weight of 360.49 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID162851516
Molecular FormulaC22H32O4
Molecular Weight360.49 g/mol
Exact Mass360.23
IUPAC Name[(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
SMILESCC(=O)O[C@H]1C/C(C)=C/C/C=C(/C=O)[C@H](C=O)[C@H]1[C@@H](C)CCC=C(C)C
InChIInChI=1S/C22H32O4/c1-15(2)8-6-10-17(4)22-20(14-24)19(13-23)11-7-9-16(3)12-21(22)26-18(5)25/h8-9,11,13-14,17,20-22H,6-7,10,12H2,1-5H3/b16-9+,19-11-/t17-,20-,21-,22+/m0/s1
InChIKeyBRAYWWGCSCTEOS-ZWLOZJGOSA-N
XLogP4.60
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.49
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)O[C@H]1C/C(C)=C/C/C=C(/C=O)[C@H](C=O)[C@H]1[C@@H](C)CCC=C(C)C.
What is the InChIKey of [(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?
The InChIKey is BRAYWWGCSCTEOS-ZWLOZJGOSA-N. The full InChI is InChI=1S/C22H32O4/c1-15(2)8-6-10-17(4)22-20(14-24)19(13-23)11-7-9-16(3)12-21(22)26-18(5)25/h8-9,11,13-14,17,20-22H,6-7,10,12H2,1-5H3/b16-9+,19-11-/t17-,20-,21-,22+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 360.49 g/mol, XLogP of 4.60, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 162851516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).