tert-butyl-[(3R,4S,5S,9S,10S,11R)-11-[tert-butyl(dimethyl)silyl]oxy-4,10-dimethyl-7-methylidene-5,9-bis[(1S)-1-phenylethoxy]tridecan-3-yl]oxy-dimethylsilane

C44H76O4Si2 — CID 102287789

IUPACtert-butyl-[(3R,4S,5S,9S,10S,11R)-11-[tert-butyl(dimethyl)silyl]oxy-4,10-dimethyl-7-methylidene-5,9-bis[(1S)-1-phenylethoxy]tridecan-3-yl]oxy-dimethylsilane
SMILESC=C(C[C@H](O[C@@H](C)c1ccccc1)[C@H](C)[C@@H](CC)O[Si](C)(C)C(C)(C)C)C[C@H](O[C@@H](C)c1ccccc1)[C@H](C)[C@@H](CC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C44H76O4Si2/c1-18-39(47-49(14,15)43(8,9)10)33(4)41(45-35(6)37-26-22-20-23-27-37)30-32(3)31-42(46-36(7)38-28-24-21-25-29-38)34(5)40(19-2)48-50(16,17)44(11,12)13/h20-29,33-36,39-42H,3,18-19,30-31H2,1-2,4-17H3/t33-,34-,35+,36+,39-,40-,41+,42+/m1/s1
InChIKeyAFKCNPDEXAGHFY-ZPFLKVODSA-N
MW725.26 g/mol
LogP13.49
Rot. Bonds20

About tert-butyl-[(3R,4S,5S,9S,10S,11R)-11-[tert-butyl(dimethyl)silyl]oxy-4,10-dimethyl-7-methylidene-5,9-bis[(1S)-1-phenylethoxy]tridecan-3-yl]oxy-dimethylsilane

tert-butyl-[(3R,4S,5S,9S,10S,11R)-11-[tert-butyl(dimethyl)silyl]oxy-4,10-dimethyl-7-methylidene-5,9-bis[(1S)-1-phenylethoxy]tridecan-3-yl]oxy-dimethylsilane (PubChem CID 102287789) has the molecular formula C44H76O4Si2 and a molecular weight of 725.26 g/mol. Its IUPAC name is tert-butyl-[(3R,4S,5S,9S,10S,11R)-11-[tert-butyl(dimethyl)silyl]oxy-4,10-dimethyl-7-methylidene-5,9-bis[(1S)-1-phenylethoxy]tridecan-3-yl]oxy-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[(3R,4S,5S,9S,10S,11R)-11-[tert-butyl(dimethyl)silyl]oxy-4,10-dimethyl-7-methylidene-5,9-bis[(1S)-1-phenylethoxy]tridecan-3-yl]oxy-dimethylsilane
PubChem CID102287789
Molecular FormulaC44H76O4Si2
Molecular Weight725.26 g/mol
Exact Mass724.53
IUPAC Nametert-butyl-[(3R,4S,5S,9S,10S,11R)-11-[tert-butyl(dimethyl)silyl]oxy-4,10-dimethyl-7-methylidene-5,9-bis[(1S)-1-phenylethoxy]tridecan-3-yl]oxy-dimethylsilane
SMILESC=C(C[C@H](O[C@@H](C)c1ccccc1)[C@H](C)[C@@H](CC)O[Si](C)(C)C(C)(C)C)C[C@H](O[C@@H](C)c1ccccc1)[C@H](C)[C@@H](CC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C44H76O4Si2/c1-18-39(47-49(14,15)43(8,9)10)33(4)41(45-35(6)37-26-22-20-23-27-37)30-32(3)31-42(46-36(7)38-28-24-21-25-29-38)34(5)40(19-2)48-50(16,17)44(11,12)13/h20-29,33-36,39-42H,3,18-19,30-31H2,1-2,4-17H3/t33-,34-,35+,36+,39-,40-,41+,42+/m1/s1
InChIKeyAFKCNPDEXAGHFY-ZPFLKVODSA-N
XLogP13.49
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.26
LogP ≤ 513.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(1S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methylidene-1-phenylpentan-1-ol
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tert-butyl-dimethyl-[(4R,8R)-8-methyl-6-methylidene-9-(phenylmethoxymethoxy)nonan-4-yl]oxysilane
CID 11531865
(2R,3S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-3-[tert-butyl(diphenyl)silyl]oxy-2-methylnonanoic acid
CID 134871223
(1S,2R,3S)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-4-methylidene-1-phenylhexan-1-ol
CID 134930493
(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-phenylmethoxypentanal
CID 102255365
ethyl (4S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-phenylpentanoate
CID 102382083
2-(benzylamino)-3-[tert-butyl(dimethyl)silyl]oxypentanoic acid
CID 174601955
tert-butyl-dimethyl-[(3S)-4-phenylpent-1-en-3-yl]oxysilane
CID 154488375
(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-phenylpentan-2-ol
CID 67144308
3-[[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]but-3-en-2-one
CID 102483532
(1R,3S,4S)-1-[tert-butyl(dimethyl)silyl]oxy-4-methyl-1-phenylhex-5-en-3-ol
CID 101047793

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(3R,4S,5S,9S,10S,11R)-11-[tert-butyl(dimethyl)silyl]oxy-4,10-dimethyl-7-methylidene-5,9-bis[(1S)-1-phenylethoxy]tridecan-3-yl]oxy-dimethylsilane?
The IUPAC name of tert-butyl-[(3R,4S,5S,9S,10S,11R)-11-[tert-butyl(dimethyl)silyl]oxy-4,10-dimethyl-7-methylidene-5,9-bis[(1S)-1-phenylethoxy]tridecan-3-yl]oxy-dimethylsilane (CID 102287789) is tert-butyl-[(3R,4S,5S,9S,10S,11R)-11-[tert-butyl(dimethyl)silyl]oxy-4,10-dimethyl-7-methylidene-5,9-bis[(1S)-1-phenylethoxy]tridecan-3-yl]oxy-dimethylsilane.
What is the SMILES notation for tert-butyl-[(3R,4S,5S,9S,10S,11R)-11-[tert-butyl(dimethyl)silyl]oxy-4,10-dimethyl-7-methylidene-5,9-bis[(1S)-1-phenylethoxy]tridecan-3-yl]oxy-dimethylsilane?
The canonical SMILES for tert-butyl-[(3R,4S,5S,9S,10S,11R)-11-[tert-butyl(dimethyl)silyl]oxy-4,10-dimethyl-7-methylidene-5,9-bis[(1S)-1-phenylethoxy]tridecan-3-yl]oxy-dimethylsilane is C=C(C[C@H](O[C@@H](C)c1ccccc1)[C@H](C)[C@@H](CC)O[Si](C)(C)C(C)(C)C)C[C@H](O[C@@H](C)c1ccccc1)[C@H](C)[C@@H](CC)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl-[(3R,4S,5S,9S,10S,11R)-11-[tert-butyl(dimethyl)silyl]oxy-4,10-dimethyl-7-methylidene-5,9-bis[(1S)-1-phenylethoxy]tridecan-3-yl]oxy-dimethylsilane?
The InChIKey is AFKCNPDEXAGHFY-ZPFLKVODSA-N. The full InChI is InChI=1S/C44H76O4Si2/c1-18-39(47-49(14,15)43(8,9)10)33(4)41(45-35(6)37-26-22-20-23-27-37)30-32(3)31-42(46-36(7)38-28-24-21-25-29-38)34(5)40(19-2)48-50(16,17)44(11,12)13/h20-29,33-36,39-42H,3,18-19,30-31H2,1-2,4-17H3/t33-,34-,35+,36+,39-,40-,41+,42+/m1/s1.
What are the key properties of tert-butyl-[(3R,4S,5S,9S,10S,11R)-11-[tert-butyl(dimethyl)silyl]oxy-4,10-dimethyl-7-methylidene-5,9-bis[(1S)-1-phenylethoxy]tridecan-3-yl]oxy-dimethylsilane?
tert-butyl-[(3R,4S,5S,9S,10S,11R)-11-[tert-butyl(dimethyl)silyl]oxy-4,10-dimethyl-7-methylidene-5,9-bis[(1S)-1-phenylethoxy]tridecan-3-yl]oxy-dimethylsilane has a molecular weight of 725.26 g/mol, XLogP of 13.49, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(3R,4S,5S,9S,10S,11R)-11-[tert-butyl(dimethyl)silyl]oxy-4,10-dimethyl-7-methylidene-5,9-bis[(1S)-1-phenylethoxy]tridecan-3-yl]oxy-dimethylsilane is sourced from PubChem (CID 102287789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).