tert-butyl (6R,7S,8S)-4,4,6,8-tetramethyl-3,5-dioxo-7-triethylsilyloxyundec-10-enoate

C25H46O5Si — CID 101037893

IUPACtert-butyl (6R,7S,8S)-4,4,6,8-tetramethyl-3,5-dioxo-7-triethylsilyloxyundec-10-enoate
SMILESC=CC[C@H](C)[C@H](O[Si](CC)(CC)CC)[C@@H](C)C(=O)C(C)(C)C(=O)CC(=O)OC(C)(C)C
InChIInChI=1S/C25H46O5Si/c1-12-16-18(5)22(30-31(13-2,14-3)15-4)19(6)23(28)25(10,11)20(26)17-21(27)29-24(7,8)9/h12,18-19,22H,1,13-17H2,2-11H3/t18-,19+,22-/m0/s1
InChIKeyCYZRNOSCINIEBE-JQVVWYNYSA-N
MW454.72 g/mol
LogP6.12
Rot. Bonds14

About tert-butyl (6R,7S,8S)-4,4,6,8-tetramethyl-3,5-dioxo-7-triethylsilyloxyundec-10-enoate

tert-butyl (6R,7S,8S)-4,4,6,8-tetramethyl-3,5-dioxo-7-triethylsilyloxyundec-10-enoate (PubChem CID 101037893) has the molecular formula C25H46O5Si and a molecular weight of 454.72 g/mol. Its IUPAC name is tert-butyl (6R,7S,8S)-4,4,6,8-tetramethyl-3,5-dioxo-7-triethylsilyloxyundec-10-enoate.

Molecular Properties

Compound Nametert-butyl (6R,7S,8S)-4,4,6,8-tetramethyl-3,5-dioxo-7-triethylsilyloxyundec-10-enoate
PubChem CID101037893
Molecular FormulaC25H46O5Si
Molecular Weight454.72 g/mol
Exact Mass454.31
IUPAC Nametert-butyl (6R,7S,8S)-4,4,6,8-tetramethyl-3,5-dioxo-7-triethylsilyloxyundec-10-enoate
SMILESC=CC[C@H](C)[C@H](O[Si](CC)(CC)CC)[C@@H](C)C(=O)C(C)(C)C(=O)CC(=O)OC(C)(C)C
InChIInChI=1S/C25H46O5Si/c1-12-16-18(5)22(30-31(13-2,14-3)15-4)19(6)23(28)25(10,11)20(26)17-21(27)29-24(7,8)9/h12,18-19,22H,1,13-17H2,2-11H3/t18-,19+,22-/m0/s1
InChIKeyCYZRNOSCINIEBE-JQVVWYNYSA-N
XLogP6.12
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.72
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5-oxotridec-12-enoic acid
CID 10280560
Ethyl 2,6-dimethyl-2-prop-2-enyl-3-triethylsilyloxyhept-6-enoate
CID 10893618
[(2S)-1-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]-3,3-dimethyl-4-oxohept-6-en-2-yl] acetate
CID 56590301
[(4R,6R,9R)-6-acetyl-9-methyl-8-oxo-10-tri(propan-2-yl)silyloxydec-1-en-4-yl] 2,2-dimethylpropanoate
CID 134848352
ethyl (4E)-2-[5-[tert-butyl(dimethyl)silyl]oxy-3-oxohexanoyl]-5,9-dimethyldeca-4,8-dienoate
CID 135010178
tert-butyl (5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-2,6-dimethyl-7-oxocycloheptane-1-carboxylate
CID 135013812
(3S,6R,7S,8S)-3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4,4,6,8-tetramethyl-5-oxotridec-12-enoic acid
CID 10916966
tert-butyl (3S,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-4,4,6,8-tetramethyl-5-oxo-3-triethylsilyloxydec-9-enoate
CID 11398827
3-[Tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4,4,6,8-tetramethyl-5-oxotridec-12-enoic acid
CID 18173023
3,7-Bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5-oxotridec-12-enoic acid
CID 22121312
Diethyl 2-[7-[tert-butyl(dimethyl)silyl]oxyoct-1-en-3-yl]propanedioate
CID 53878703
(6R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5-oxotridec-12-enoic acid
CID 54354091

Frequently Asked Questions

What is the IUPAC name of tert-butyl (6R,7S,8S)-4,4,6,8-tetramethyl-3,5-dioxo-7-triethylsilyloxyundec-10-enoate?
The IUPAC name of tert-butyl (6R,7S,8S)-4,4,6,8-tetramethyl-3,5-dioxo-7-triethylsilyloxyundec-10-enoate (CID 101037893) is tert-butyl (6R,7S,8S)-4,4,6,8-tetramethyl-3,5-dioxo-7-triethylsilyloxyundec-10-enoate.
What is the SMILES notation for tert-butyl (6R,7S,8S)-4,4,6,8-tetramethyl-3,5-dioxo-7-triethylsilyloxyundec-10-enoate?
The canonical SMILES for tert-butyl (6R,7S,8S)-4,4,6,8-tetramethyl-3,5-dioxo-7-triethylsilyloxyundec-10-enoate is C=CC[C@H](C)[C@H](O[Si](CC)(CC)CC)[C@@H](C)C(=O)C(C)(C)C(=O)CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (6R,7S,8S)-4,4,6,8-tetramethyl-3,5-dioxo-7-triethylsilyloxyundec-10-enoate?
The InChIKey is CYZRNOSCINIEBE-JQVVWYNYSA-N. The full InChI is InChI=1S/C25H46O5Si/c1-12-16-18(5)22(30-31(13-2,14-3)15-4)19(6)23(28)25(10,11)20(26)17-21(27)29-24(7,8)9/h12,18-19,22H,1,13-17H2,2-11H3/t18-,19+,22-/m0/s1.
What are the key properties of tert-butyl (6R,7S,8S)-4,4,6,8-tetramethyl-3,5-dioxo-7-triethylsilyloxyundec-10-enoate?
tert-butyl (6R,7S,8S)-4,4,6,8-tetramethyl-3,5-dioxo-7-triethylsilyloxyundec-10-enoate has a molecular weight of 454.72 g/mol, XLogP of 6.12, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (6R,7S,8S)-4,4,6,8-tetramethyl-3,5-dioxo-7-triethylsilyloxyundec-10-enoate is sourced from PubChem (CID 101037893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).