(Z,4S,5S,6S)-4,6-dimethyl-5-[(1S)-1-phenylethoxy]-7-triethylsilyloxynon-7-en-3-one

C25H42O3Si — CID 11304667

IUPAC(Z,4S,5S,6S)-4,6-dimethyl-5-[(1S)-1-phenylethoxy]-7-triethylsilyloxynon-7-en-3-one
SMILESC/C=C(\O[Si](CC)(CC)CC)[C@@H](C)[C@H](O[C@@H](C)c1ccccc1)[C@H](C)C(=O)CC
InChIInChI=1S/C25H42O3Si/c1-9-23(26)19(6)25(27-21(8)22-17-15-14-16-18-22)20(7)24(10-2)28-29(11-3,12-4)13-5/h10,14-21,25H,9,11-13H2,1-8H3/b24-10-/t19-,20-,21+,25-/m1/s1
InChIKeyABZURHIZZUSLRD-SVOQKIFOSA-N
MW418.69 g/mol
LogP7.31
Rot. Bonds13

About (Z,4S,5S,6S)-4,6-dimethyl-5-[(1S)-1-phenylethoxy]-7-triethylsilyloxynon-7-en-3-one

(Z,4S,5S,6S)-4,6-dimethyl-5-[(1S)-1-phenylethoxy]-7-triethylsilyloxynon-7-en-3-one (PubChem CID 11304667) has the molecular formula C25H42O3Si and a molecular weight of 418.69 g/mol. Its IUPAC name is (Z,4S,5S,6S)-4,6-dimethyl-5-[(1S)-1-phenylethoxy]-7-triethylsilyloxynon-7-en-3-one.

Molecular Properties

Compound Name(Z,4S,5S,6S)-4,6-dimethyl-5-[(1S)-1-phenylethoxy]-7-triethylsilyloxynon-7-en-3-one
PubChem CID11304667
Molecular FormulaC25H42O3Si
Molecular Weight418.69 g/mol
Exact Mass418.29
IUPAC Name(Z,4S,5S,6S)-4,6-dimethyl-5-[(1S)-1-phenylethoxy]-7-triethylsilyloxynon-7-en-3-one
SMILESC/C=C(\O[Si](CC)(CC)CC)[C@@H](C)[C@H](O[C@@H](C)c1ccccc1)[C@H](C)C(=O)CC
InChIInChI=1S/C25H42O3Si/c1-9-23(26)19(6)25(27-21(8)22-17-15-14-16-18-22)20(7)24(10-2)28-29(11-3,12-4)13-5/h10,14-21,25H,9,11-13H2,1-8H3/b24-10-/t19-,20-,21+,25-/m1/s1
InChIKeyABZURHIZZUSLRD-SVOQKIFOSA-N
XLogP7.31
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.69
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

[(Z,4S,5S,6R,7R,8R,9R)-7,9-dihydroxy-4,6,8-trimethyl-5-[(1S)-1-phenylethoxy]dec-2-en-3-yl] 2-methylpropanoate
CID 53473553
1-(dimethylamino)-2-methyl-1-phenylpentan-3-one;hydrochloride
CID 172694063
ethanol;1-phenylethyl propanoate
CID 175279617
triethylsilyl (E)-2-methylidene-3-phenylhex-4-enoate
CID 10313706
1-phenylethyl butanoate;1-phenylethyl propanoate
CID 174922545
1-anilino-2-methyl-1-phenylpentan-3-one
CID 10539778
[(1R)-1-phenylethyl] acetate;[(1S)-1-phenylethyl] acetate
CID 76968517
[(1R)-1-phenylethyl] 2-oxoacetate
CID 54399353
[(1R)-1-phenylethyl] 2-aminobutanoate
CID 175076698
methane;1-phenylethyl butanoate
CID 175131064
1-fluoro-1-phenylbutan-2-one
CID 90470836
triethyl(4-phenylhepta-1,6-dien-2-yloxy)silane
CID 86212793

Frequently Asked Questions

What is the IUPAC name of (Z,4S,5S,6S)-4,6-dimethyl-5-[(1S)-1-phenylethoxy]-7-triethylsilyloxynon-7-en-3-one?
The IUPAC name of (Z,4S,5S,6S)-4,6-dimethyl-5-[(1S)-1-phenylethoxy]-7-triethylsilyloxynon-7-en-3-one (CID 11304667) is (Z,4S,5S,6S)-4,6-dimethyl-5-[(1S)-1-phenylethoxy]-7-triethylsilyloxynon-7-en-3-one.
What is the SMILES notation for (Z,4S,5S,6S)-4,6-dimethyl-5-[(1S)-1-phenylethoxy]-7-triethylsilyloxynon-7-en-3-one?
The canonical SMILES for (Z,4S,5S,6S)-4,6-dimethyl-5-[(1S)-1-phenylethoxy]-7-triethylsilyloxynon-7-en-3-one is C/C=C(\O[Si](CC)(CC)CC)[C@@H](C)[C@H](O[C@@H](C)c1ccccc1)[C@H](C)C(=O)CC.
What is the InChIKey of (Z,4S,5S,6S)-4,6-dimethyl-5-[(1S)-1-phenylethoxy]-7-triethylsilyloxynon-7-en-3-one?
The InChIKey is ABZURHIZZUSLRD-SVOQKIFOSA-N. The full InChI is InChI=1S/C25H42O3Si/c1-9-23(26)19(6)25(27-21(8)22-17-15-14-16-18-22)20(7)24(10-2)28-29(11-3,12-4)13-5/h10,14-21,25H,9,11-13H2,1-8H3/b24-10-/t19-,20-,21+,25-/m1/s1.
What are the key properties of (Z,4S,5S,6S)-4,6-dimethyl-5-[(1S)-1-phenylethoxy]-7-triethylsilyloxynon-7-en-3-one?
(Z,4S,5S,6S)-4,6-dimethyl-5-[(1S)-1-phenylethoxy]-7-triethylsilyloxynon-7-en-3-one has a molecular weight of 418.69 g/mol, XLogP of 7.31, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,4S,5S,6S)-4,6-dimethyl-5-[(1S)-1-phenylethoxy]-7-triethylsilyloxynon-7-en-3-one is sourced from PubChem (CID 11304667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).