(4R,5S,7R)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methyloctan-3-one

C21H46O3Si2 — CID 138975699

IUPAC(4R,5S,7R)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methyloctan-3-one
SMILESCCC(=O)[C@H](C)[C@H](C[C@@H](C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H46O3Si2/c1-14-18(22)17(3)19(24-26(12,13)21(7,8)9)15-16(2)23-25(10,11)20(4,5)6/h16-17,19H,14-15H2,1-13H3/t16-,17+,19+/m1/s1
InChIKeyGAMANQWXKWKMEX-AOIWGVFYSA-N
MW402.77 g/mol
LogP6.79
Rot. Bonds9

About (4R,5S,7R)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methyloctan-3-one

(4R,5S,7R)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methyloctan-3-one (PubChem CID 138975699) has the molecular formula C21H46O3Si2 and a molecular weight of 402.77 g/mol. Its IUPAC name is (4R,5S,7R)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methyloctan-3-one.

Molecular Properties

Compound Name(4R,5S,7R)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methyloctan-3-one
PubChem CID138975699
Molecular FormulaC21H46O3Si2
Molecular Weight402.77 g/mol
Exact Mass402.30
IUPAC Name(4R,5S,7R)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methyloctan-3-one
SMILESCCC(=O)[C@H](C)[C@H](C[C@@H](C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H46O3Si2/c1-14-18(22)17(3)19(24-26(12,13)21(7,8)9)15-16(2)23-25(10,11)20(4,5)6/h16-17,19H,14-15H2,1-13H3/t16-,17+,19+/m1/s1
InChIKeyGAMANQWXKWKMEX-AOIWGVFYSA-N
XLogP6.79
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.77
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4R,5S,7R)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methyloctan-3-one with MolForge

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Related Compounds

(5S)-5,7-Bis-{[tert-butyldimethylsilyl)oxy]}-4,4-dimethylheptan-3-one
CID 9909110
trans-(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-propylcyclohexan-1-one
CID 134887200
1-[(4R,5S,6R)-2,2-ditert-butyl-5-methyl-6-propan-2-yl-1,3,2-dioxasilinan-4-yl]butan-2-one
CID 10947879
cis-(3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylcyclohexan-1-one
CID 10955752
cis-(2R,3S)-2-butyl-3-[tert-butyl(dimethyl)silyl]oxycyclohexan-1-one
CID 11065998
(6R,7S,8R)-6-hydroxy-7,9-dimethyl-8-triethylsilyloxydecane-2,4-dione
CID 11152128
(7S,8R)-8-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-7,9-dimethyldecane-2,4-dione
CID 11462076
(3S,4S,5S,9R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-3,5,7,9-tetramethyl-4-triethylsilyloxydodecan-6-one
CID 11620544
(4S,5S,6S)-4,6-dimethyl-5-triethylsilyloxyoctan-3-one
CID 11716179
(5R,6S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,2,6,8-tetramethylnonan-3-one
CID 15202433
(5S,6S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,2,6,8-tetramethylnonan-3-one
CID 15202434
(4R,5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-5,7-dimethyloctan-2-one
CID 15202437

Frequently Asked Questions

What is the IUPAC name of (4R,5S,7R)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methyloctan-3-one?
The IUPAC name of (4R,5S,7R)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methyloctan-3-one (CID 138975699) is (4R,5S,7R)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methyloctan-3-one.
What is the SMILES notation for (4R,5S,7R)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methyloctan-3-one?
The canonical SMILES for (4R,5S,7R)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methyloctan-3-one is CCC(=O)[C@H](C)[C@H](C[C@@H](C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (4R,5S,7R)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methyloctan-3-one?
The InChIKey is GAMANQWXKWKMEX-AOIWGVFYSA-N. The full InChI is InChI=1S/C21H46O3Si2/c1-14-18(22)17(3)19(24-26(12,13)21(7,8)9)15-16(2)23-25(10,11)20(4,5)6/h16-17,19H,14-15H2,1-13H3/t16-,17+,19+/m1/s1.
What are the key properties of (4R,5S,7R)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methyloctan-3-one?
(4R,5S,7R)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methyloctan-3-one has a molecular weight of 402.77 g/mol, XLogP of 6.79, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,7R)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methyloctan-3-one is sourced from PubChem (CID 138975699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).