[(3R)-2-(4,8-dimethyl-5-oxonon-7-enyl)-2-methyl-6-(2-oxoethylidene)oxepan-3-yl] acetate

C22H34O5 — CID 173450820

IUPAC[(3R)-2-(4,8-dimethyl-5-oxonon-7-enyl)-2-methyl-6-(2-oxoethylidene)oxepan-3-yl] acetate
SMILESCC(=O)O[C@@H]1CCC(=CC=O)COC1(C)CCCC(C)C(=O)CC=C(C)C
InChIInChI=1S/C22H34O5/c1-16(2)8-10-20(25)17(3)7-6-13-22(5)21(27-18(4)24)11-9-19(12-14-23)15-26-22/h8,12,14,17,21H,6-7,9-11,13,15H2,1-5H3/t17?,21-,22?/m1/s1
InChIKeyHVKGLFXDAZKVNN-PDRFFQIWSA-N
MW378.51 g/mol
LogP4.34
Rot. Bonds9

About [(3R)-2-(4,8-dimethyl-5-oxonon-7-enyl)-2-methyl-6-(2-oxoethylidene)oxepan-3-yl] acetate

[(3R)-2-(4,8-dimethyl-5-oxonon-7-enyl)-2-methyl-6-(2-oxoethylidene)oxepan-3-yl] acetate (PubChem CID 173450820) has the molecular formula C22H34O5 and a molecular weight of 378.51 g/mol. Its IUPAC name is [(3R)-2-(4,8-dimethyl-5-oxonon-7-enyl)-2-methyl-6-(2-oxoethylidene)oxepan-3-yl] acetate.

Molecular Properties

Compound Name[(3R)-2-(4,8-dimethyl-5-oxonon-7-enyl)-2-methyl-6-(2-oxoethylidene)oxepan-3-yl] acetate
PubChem CID173450820
Molecular FormulaC22H34O5
Molecular Weight378.51 g/mol
Exact Mass378.24
IUPAC Name[(3R)-2-(4,8-dimethyl-5-oxonon-7-enyl)-2-methyl-6-(2-oxoethylidene)oxepan-3-yl] acetate
SMILESCC(=O)O[C@@H]1CCC(=CC=O)COC1(C)CCCC(C)C(=O)CC=C(C)C
InChIInChI=1S/C22H34O5/c1-16(2)8-10-20(25)17(3)7-6-13-22(5)21(27-18(4)24)11-9-19(12-14-23)15-26-22/h8,12,14,17,21H,6-7,9-11,13,15H2,1-5H3/t17?,21-,22?/m1/s1
InChIKeyHVKGLFXDAZKVNN-PDRFFQIWSA-N
XLogP4.34
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.51
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3R)-2-(4,8-dimethyl-5-oxonon-7-enyl)-2-methyl-6-(2-oxoethylidene)oxepan-3-yl] acetate?
The IUPAC name of [(3R)-2-(4,8-dimethyl-5-oxonon-7-enyl)-2-methyl-6-(2-oxoethylidene)oxepan-3-yl] acetate (CID 173450820) is [(3R)-2-(4,8-dimethyl-5-oxonon-7-enyl)-2-methyl-6-(2-oxoethylidene)oxepan-3-yl] acetate.
What is the SMILES notation for [(3R)-2-(4,8-dimethyl-5-oxonon-7-enyl)-2-methyl-6-(2-oxoethylidene)oxepan-3-yl] acetate?
The canonical SMILES for [(3R)-2-(4,8-dimethyl-5-oxonon-7-enyl)-2-methyl-6-(2-oxoethylidene)oxepan-3-yl] acetate is CC(=O)O[C@@H]1CCC(=CC=O)COC1(C)CCCC(C)C(=O)CC=C(C)C.
What is the InChIKey of [(3R)-2-(4,8-dimethyl-5-oxonon-7-enyl)-2-methyl-6-(2-oxoethylidene)oxepan-3-yl] acetate?
The InChIKey is HVKGLFXDAZKVNN-PDRFFQIWSA-N. The full InChI is InChI=1S/C22H34O5/c1-16(2)8-10-20(25)17(3)7-6-13-22(5)21(27-18(4)24)11-9-19(12-14-23)15-26-22/h8,12,14,17,21H,6-7,9-11,13,15H2,1-5H3/t17?,21-,22?/m1/s1.
What are the key properties of [(3R)-2-(4,8-dimethyl-5-oxonon-7-enyl)-2-methyl-6-(2-oxoethylidene)oxepan-3-yl] acetate?
[(3R)-2-(4,8-dimethyl-5-oxonon-7-enyl)-2-methyl-6-(2-oxoethylidene)oxepan-3-yl] acetate has a molecular weight of 378.51 g/mol, XLogP of 4.34, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-2-(4,8-dimethyl-5-oxonon-7-enyl)-2-methyl-6-(2-oxoethylidene)oxepan-3-yl] acetate is sourced from PubChem (CID 173450820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).