tert-butyl (3R,5R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3,5-dihydroxy-8,8-dimethyldec-9-enoate

C22H44O5Si — CID 10993437

IUPACtert-butyl (3R,5R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3,5-dihydroxy-8,8-dimethyldec-9-enoate
SMILESC=CC(C)(C)[C@H](C[C@H](O)C[C@@H](O)CC(=O)OC(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H44O5Si/c1-12-22(8,9)18(27-28(10,11)21(5,6)7)14-16(23)13-17(24)15-19(25)26-20(2,3)4/h12,16-18,23-24H,1,13-15H2,2-11H3/t16-,17-,18+/m1/s1
InChIKeyXKBMGDFTQHULQP-KURKYZTESA-N
MW416.68 g/mol
LogP4.82
Rot. Bonds10

About tert-butyl (3R,5R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3,5-dihydroxy-8,8-dimethyldec-9-enoate

tert-butyl (3R,5R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3,5-dihydroxy-8,8-dimethyldec-9-enoate (PubChem CID 10993437) has the molecular formula C22H44O5Si and a molecular weight of 416.68 g/mol. Its IUPAC name is tert-butyl (3R,5R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3,5-dihydroxy-8,8-dimethyldec-9-enoate.

Molecular Properties

Compound Nametert-butyl (3R,5R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3,5-dihydroxy-8,8-dimethyldec-9-enoate
PubChem CID10993437
Molecular FormulaC22H44O5Si
Molecular Weight416.68 g/mol
Exact Mass416.30
IUPAC Nametert-butyl (3R,5R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3,5-dihydroxy-8,8-dimethyldec-9-enoate
SMILESC=CC(C)(C)[C@H](C[C@H](O)C[C@@H](O)CC(=O)OC(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H44O5Si/c1-12-22(8,9)18(27-28(10,11)21(5,6)7)14-16(23)13-17(24)15-19(25)26-20(2,3)4/h12,16-18,23-24H,1,13-15H2,2-11H3/t16-,17-,18+/m1/s1
InChIKeyXKBMGDFTQHULQP-KURKYZTESA-N
XLogP4.82
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.68
LogP ≤ 54.82
H-Bond Donors ≤ 52
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

tert-butyl (5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8,8-dimethyl-3-oxo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dec-9-enoate
CID 10875059
tert-butyl (5R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8,8-dimethyl-3-oxo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dec-9-enoate
CID 135734316
tert-butyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-oxobutanoate
CID 10565326
tert-butyl 6-amino-3,5-dihydroxyhexanoate
CID 87112903
tert-butyl 4-chloro-3-hydroxy-4-methylhex-5-enoate
CID 86054073
tert-butyl (5R)-6-cyano-3,5-dihydroxyhexanoate
CID 140800890
methyl (3R,5S,8E)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-8-methylundeca-8,10-dienoate
CID 71814812
tert-butyl (3S)-3-(2-oxoethyl)pent-4-enoate
CID 46934895
(4R,6R,8S)-8-[tert-butyl(dimethyl)silyl]oxynon-1-ene-4,6-diol
CID 10935112
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
tert-butyl (3S)-3-hydroxy-6-oxohexanoate
CID 166706842
6-O-tert-butyl 1-O-propan-2-yl 2,4-dihydroxyhexanedioate
CID 85068569

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,5R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3,5-dihydroxy-8,8-dimethyldec-9-enoate?
The IUPAC name of tert-butyl (3R,5R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3,5-dihydroxy-8,8-dimethyldec-9-enoate (CID 10993437) is tert-butyl (3R,5R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3,5-dihydroxy-8,8-dimethyldec-9-enoate.
What is the SMILES notation for tert-butyl (3R,5R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3,5-dihydroxy-8,8-dimethyldec-9-enoate?
The canonical SMILES for tert-butyl (3R,5R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3,5-dihydroxy-8,8-dimethyldec-9-enoate is C=CC(C)(C)[C@H](C[C@H](O)C[C@@H](O)CC(=O)OC(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl (3R,5R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3,5-dihydroxy-8,8-dimethyldec-9-enoate?
The InChIKey is XKBMGDFTQHULQP-KURKYZTESA-N. The full InChI is InChI=1S/C22H44O5Si/c1-12-22(8,9)18(27-28(10,11)21(5,6)7)14-16(23)13-17(24)15-19(25)26-20(2,3)4/h12,16-18,23-24H,1,13-15H2,2-11H3/t16-,17-,18+/m1/s1.
What are the key properties of tert-butyl (3R,5R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3,5-dihydroxy-8,8-dimethyldec-9-enoate?
tert-butyl (3R,5R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3,5-dihydroxy-8,8-dimethyldec-9-enoate has a molecular weight of 416.68 g/mol, XLogP of 4.82, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,5R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3,5-dihydroxy-8,8-dimethyldec-9-enoate is sourced from PubChem (CID 10993437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).