[9-[(2S,6E)-6-(2-chloro-2-oxoethylidene)-2-methyl-3-oxooxepan-2-yl]-2,6-dimethylnon-2-en-5-yl] acetate

C22H33ClO5 — CID 88723798

IUPAC[9-[(2S,6E)-6-(2-chloro-2-oxoethylidene)-2-methyl-3-oxooxepan-2-yl]-2,6-dimethylnon-2-en-5-yl] acetate
SMILESCC(=O)OC(CC=C(C)C)C(C)CCC[C@]1(C)OC/C(=C/C(=O)Cl)CCC1=O
InChIInChI=1S/C22H33ClO5/c1-15(2)8-10-19(28-17(4)24)16(3)7-6-12-22(5)20(25)11-9-18(14-27-22)13-21(23)26/h8,13,16,19H,6-7,9-12,14H2,1-5H3/b18-13+/t16?,19?,22-/m0/s1
InChIKeyFSHMGMDAHHQTRE-XHMJOHCCSA-N
MW412.95 g/mol
LogP4.91
Rot. Bonds9

About [9-[(2S,6E)-6-(2-chloro-2-oxoethylidene)-2-methyl-3-oxooxepan-2-yl]-2,6-dimethylnon-2-en-5-yl] acetate

[9-[(2S,6E)-6-(2-chloro-2-oxoethylidene)-2-methyl-3-oxooxepan-2-yl]-2,6-dimethylnon-2-en-5-yl] acetate (PubChem CID 88723798) has the molecular formula C22H33ClO5 and a molecular weight of 412.95 g/mol. Its IUPAC name is [9-[(2S,6E)-6-(2-chloro-2-oxoethylidene)-2-methyl-3-oxooxepan-2-yl]-2,6-dimethylnon-2-en-5-yl] acetate.

Molecular Properties

Compound Name[9-[(2S,6E)-6-(2-chloro-2-oxoethylidene)-2-methyl-3-oxooxepan-2-yl]-2,6-dimethylnon-2-en-5-yl] acetate
PubChem CID88723798
Molecular FormulaC22H33ClO5
Molecular Weight412.95 g/mol
Exact Mass412.20
IUPAC Name[9-[(2S,6E)-6-(2-chloro-2-oxoethylidene)-2-methyl-3-oxooxepan-2-yl]-2,6-dimethylnon-2-en-5-yl] acetate
SMILESCC(=O)OC(CC=C(C)C)C(C)CCC[C@]1(C)OC/C(=C/C(=O)Cl)CCC1=O
InChIInChI=1S/C22H33ClO5/c1-15(2)8-10-19(28-17(4)24)16(3)7-6-12-22(5)20(25)11-9-18(14-27-22)13-21(23)26/h8,13,16,19H,6-7,9-12,14H2,1-5H3/b18-13+/t16?,19?,22-/m0/s1
InChIKeyFSHMGMDAHHQTRE-XHMJOHCCSA-N
XLogP4.91
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.95
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [9-[(2S,6E)-6-(2-chloro-2-oxoethylidene)-2-methyl-3-oxooxepan-2-yl]-2,6-dimethylnon-2-en-5-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [9-[(2S,6E)-6-(2-chloro-2-oxoethylidene)-2-methyl-3-oxooxepan-2-yl]-2,6-dimethylnon-2-en-5-yl] acetate?
The IUPAC name of [9-[(2S,6E)-6-(2-chloro-2-oxoethylidene)-2-methyl-3-oxooxepan-2-yl]-2,6-dimethylnon-2-en-5-yl] acetate (CID 88723798) is [9-[(2S,6E)-6-(2-chloro-2-oxoethylidene)-2-methyl-3-oxooxepan-2-yl]-2,6-dimethylnon-2-en-5-yl] acetate.
What is the SMILES notation for [9-[(2S,6E)-6-(2-chloro-2-oxoethylidene)-2-methyl-3-oxooxepan-2-yl]-2,6-dimethylnon-2-en-5-yl] acetate?
The canonical SMILES for [9-[(2S,6E)-6-(2-chloro-2-oxoethylidene)-2-methyl-3-oxooxepan-2-yl]-2,6-dimethylnon-2-en-5-yl] acetate is CC(=O)OC(CC=C(C)C)C(C)CCC[C@]1(C)OC/C(=C/C(=O)Cl)CCC1=O.
What is the InChIKey of [9-[(2S,6E)-6-(2-chloro-2-oxoethylidene)-2-methyl-3-oxooxepan-2-yl]-2,6-dimethylnon-2-en-5-yl] acetate?
The InChIKey is FSHMGMDAHHQTRE-XHMJOHCCSA-N. The full InChI is InChI=1S/C22H33ClO5/c1-15(2)8-10-19(28-17(4)24)16(3)7-6-12-22(5)20(25)11-9-18(14-27-22)13-21(23)26/h8,13,16,19H,6-7,9-12,14H2,1-5H3/b18-13+/t16?,19?,22-/m0/s1.
What are the key properties of [9-[(2S,6E)-6-(2-chloro-2-oxoethylidene)-2-methyl-3-oxooxepan-2-yl]-2,6-dimethylnon-2-en-5-yl] acetate?
[9-[(2S,6E)-6-(2-chloro-2-oxoethylidene)-2-methyl-3-oxooxepan-2-yl]-2,6-dimethylnon-2-en-5-yl] acetate has a molecular weight of 412.95 g/mol, XLogP of 4.91, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [9-[(2S,6E)-6-(2-chloro-2-oxoethylidene)-2-methyl-3-oxooxepan-2-yl]-2,6-dimethylnon-2-en-5-yl] acetate is sourced from PubChem (CID 88723798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).