tert-butyl (3S,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-4,4,6,8-tetramethyl-5-oxo-3-triethylsilyloxydec-9-enoate

C30H60O5Si2 — CID 11398827

IUPACtert-butyl (3S,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-4,4,6,8-tetramethyl-5-oxo-3-triethylsilyloxydec-9-enoate
SMILESC=C[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)C(C)(C)[C@H](CC(=O)OC(C)(C)C)O[Si](CC)(CC)CC
InChIInChI=1S/C30H60O5Si2/c1-17-22(5)26(35-36(15,16)29(10,11)12)23(6)27(32)30(13,14)24(21-25(31)33-28(7,8)9)34-37(18-2,19-3)20-4/h17,22-24,26H,1,18-21H2,2-16H3/t22-,23+,24-,26-/m0/s1
InChIKeyLXLPAOJKLGDNEX-UHCVVMIDSA-N
MW556.98 g/mol
LogP8.55
Rot. Bonds15

About tert-butyl (3S,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-4,4,6,8-tetramethyl-5-oxo-3-triethylsilyloxydec-9-enoate

tert-butyl (3S,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-4,4,6,8-tetramethyl-5-oxo-3-triethylsilyloxydec-9-enoate (PubChem CID 11398827) has the molecular formula C30H60O5Si2 and a molecular weight of 556.98 g/mol. Its IUPAC name is tert-butyl (3S,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-4,4,6,8-tetramethyl-5-oxo-3-triethylsilyloxydec-9-enoate.

Molecular Properties

Compound Nametert-butyl (3S,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-4,4,6,8-tetramethyl-5-oxo-3-triethylsilyloxydec-9-enoate
PubChem CID11398827
Molecular FormulaC30H60O5Si2
Molecular Weight556.98 g/mol
Exact Mass556.40
IUPAC Nametert-butyl (3S,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-4,4,6,8-tetramethyl-5-oxo-3-triethylsilyloxydec-9-enoate
SMILESC=C[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)C(C)(C)[C@H](CC(=O)OC(C)(C)C)O[Si](CC)(CC)CC
InChIInChI=1S/C30H60O5Si2/c1-17-22(5)26(35-36(15,16)29(10,11)12)23(6)27(32)30(13,14)24(21-25(31)33-28(7,8)9)34-37(18-2,19-3)20-4/h17,22-24,26H,1,18-21H2,2-16H3/t22-,23+,24-,26-/m0/s1
InChIKeyLXLPAOJKLGDNEX-UHCVVMIDSA-N
XLogP8.55
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.98
LogP ≤ 58.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3R,4S,5R,7S,8S,9R)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5,7,9-tetramethylundeca-1,10-dien-6-one
CID 11648709
tert-butyl (3S,6S,7R,8S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4,6,8-tetramethyl-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)undec-10-enoate
CID 59893340
tert-butyl-[(3S,4R,5S,6S)-3,5-dimethyl-6-triethylsilyloxyhept-1-en-4-yl]oxy-dimethylsilane
CID 72701903
(3R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethylhept-6-en-2-one
CID 134970294
3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5-oxoundec-9-enoic acid
CID 173125300
[(1S,3Z)-4-methyl-1-(2-methyl-1,3-thiazol-4-yl)hepta-3,6-dienyl] (3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5-oxodec-9-enoate
CID 102255141
[(5E)-2-oxo-6-(trifluoromethyl)nona-5,8-dien-3-yl] (3S,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,4,6,8-pentamethyl-5-oxodec-9-enoate
CID 59131085
(7S)-3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-2,4,6,6-tetramethyldec-9-en-5-one
CID 87331816
tert-butyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-oxobutanoate
CID 10565326
tert-butyl (3R,5R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3,5-dihydroxy-8,8-dimethyldec-9-enoate
CID 10993437
(2S,3R,4R,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-5-triethylsilyloxydeca-7,9-dien-1-ol
CID 57352136
ethyl (3S)-3-[tert-butyl(dimethyl)silyl]oxypent-4-enoate
CID 15382070

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-4,4,6,8-tetramethyl-5-oxo-3-triethylsilyloxydec-9-enoate?
The IUPAC name of 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) is tert-butyl (3S,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-4,4,6,8-tetramethyl-5-oxo-3-triethylsilyloxydec-9-enoate.
What is the SMILES notation for tert-butyl (3S,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-4,4,6,8-tetramethyl-5-oxo-3-triethylsilyloxydec-9-enoate?
The canonical SMILES for tert-butyl (3S,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-4,4,6,8-tetramethyl-5-oxo-3-triethylsilyloxydec-9-enoate is C=C[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)C(C)(C)[C@H](CC(=O)OC(C)(C)C)O[Si](CC)(CC)CC.
What is the InChIKey of tert-butyl (3S,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-4,4,6,8-tetramethyl-5-oxo-3-triethylsilyloxydec-9-enoate?
The InChIKey is LXLPAOJKLGDNEX-UHCVVMIDSA-N. The full InChI is InChI=1S/C30H60O5Si2/c1-17-22(5)26(35-36(15,16)29(10,11)12)23(6)27(32)30(13,14)24(21-25(31)33-28(7,8)9)34-37(18-2,19-3)20-4/h17,22-24,26H,1,18-21H2,2-16H3/t22-,23+,24-,26-/m0/s1.
What are the key properties of tert-butyl (3S,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-4,4,6,8-tetramethyl-5-oxo-3-triethylsilyloxydec-9-enoate?
tert-butyl (3S,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-4,4,6,8-tetramethyl-5-oxo-3-triethylsilyloxydec-9-enoate has a molecular weight of 556.98 g/mol, XLogP of 8.55, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-4,4,6,8-tetramethyl-5-oxo-3-triethylsilyloxydec-9-enoate is sourced from PubChem (CID 11398827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).