(5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]non-1-en-3-one

C22H46O3Si2 — CID 132991371

IUPAC(5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]non-1-en-3-one
SMILESC=CC(=O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](CCC)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H46O3Si2/c1-13-15-18(17-24-26(9,10)21(3,4)5)20(16-19(23)14-2)25-27(11,12)22(6,7)8/h14,18,20H,2,13,15-17H2,1,3-12H3/t18-,20+/m0/s1
InChIKeyPJFBCOUFHCILBN-AZUAARDMSA-N
MW414.78 g/mol
LogP6.96
Rot. Bonds11

About (5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]non-1-en-3-one

(5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]non-1-en-3-one (PubChem CID 132991371) has the molecular formula C22H46O3Si2 and a molecular weight of 414.78 g/mol. Its IUPAC name is (5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]non-1-en-3-one.

Molecular Properties

Compound Name(5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]non-1-en-3-one
PubChem CID132991371
Molecular FormulaC22H46O3Si2
Molecular Weight414.78 g/mol
Exact Mass414.30
IUPAC Name(5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]non-1-en-3-one
SMILESC=CC(=O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](CCC)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H46O3Si2/c1-13-15-18(17-24-26(9,10)21(3,4)5)20(16-19(23)14-2)25-27(11,12)22(6,7)8/h14,18,20H,2,13,15-17H2,1,3-12H3/t18-,20+/m0/s1
InChIKeyPJFBCOUFHCILBN-AZUAARDMSA-N
XLogP6.96
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.78
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]nonan-3-one
CID 132991372
[(3S,4S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]pent-1-en-3-yl]carbamic acid
CID 87421525
1-[tert-butyl(dimethyl)silyl]oxypentan-2-ol
CID 10608878
(7R)-7-[tert-butyl(dimethyl)silyl]oxyoct-1-en-3-one
CID 10634857
[(2R,3S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1-oxobutan-2-yl]carbamic acid
CID 87421528
ethyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]pent-4-enoate
CID 11558121
tert-butyl-hex-1-en-3-yloxy-dimethylsilane
CID 11206678
3-[tert-butyl(dimethyl)silyl]oxy-2-ethylhexan-1-ol
CID 146163917
methyl (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylhexanoate
CID 101115916
methyl (E,5R,6R,7S)-8,9-bis[[tert-butyl(dimethyl)silyl]oxy]-6-hydroxy-4,5,7-trimethylnon-3-enoate
CID 102063944
ethyl (4R,7S,8S)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-4,8-dimethylnonanoate
CID 102469145
3-[tert-butyl(dimethyl)silyl]oxy-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]heptanoic acid
CID 90700845

Frequently Asked Questions

What is the IUPAC name of (5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]non-1-en-3-one?
The IUPAC name of (5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]non-1-en-3-one (CID 132991371) is (5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]non-1-en-3-one.
What is the SMILES notation for (5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]non-1-en-3-one?
The canonical SMILES for (5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]non-1-en-3-one is C=CC(=O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](CCC)CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of (5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]non-1-en-3-one?
The InChIKey is PJFBCOUFHCILBN-AZUAARDMSA-N. The full InChI is InChI=1S/C22H46O3Si2/c1-13-15-18(17-24-26(9,10)21(3,4)5)20(16-19(23)14-2)25-27(11,12)22(6,7)8/h14,18,20H,2,13,15-17H2,1,3-12H3/t18-,20+/m0/s1.
What are the key properties of (5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]non-1-en-3-one?
(5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]non-1-en-3-one has a molecular weight of 414.78 g/mol, XLogP of 6.96, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]non-1-en-3-one is sourced from PubChem (CID 132991371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).