(2R,3S,6R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,6-dimethylheptanal

C21H46O3Si2 — CID 11211818

IUPAC(2R,3S,6R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,6-dimethylheptanal
SMILESCC(C=O)[C@H](CC[C@@H](C)CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H46O3Si2/c1-17(16-23-25(9,10)20(3,4)5)13-14-19(18(2)15-22)24-26(11,12)21(6,7)8/h15,17-19H,13-14,16H2,1-12H3/t17-,18?,19+/m1/s1
InChIKeyVTZWHKYFACQACI-KGNCLDLBSA-N
MW402.77 g/mol
LogP6.65
Rot. Bonds10

About (2R,3S,6R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,6-dimethylheptanal

(2R,3S,6R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,6-dimethylheptanal (PubChem CID 11211818) has the molecular formula C21H46O3Si2 and a molecular weight of 402.77 g/mol. Its IUPAC name is (2R,3S,6R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,6-dimethylheptanal.

Molecular Properties

Compound Name(2R,3S,6R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,6-dimethylheptanal
PubChem CID11211818
Molecular FormulaC21H46O3Si2
Molecular Weight402.77 g/mol
Exact Mass402.30
IUPAC Name(2R,3S,6R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,6-dimethylheptanal
SMILESCC(C=O)[C@H](CC[C@@H](C)CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H46O3Si2/c1-17(16-23-25(9,10)20(3,4)5)13-14-19(18(2)15-22)24-26(11,12)21(6,7)8/h15,17-19H,13-14,16H2,1-12H3/t17-,18?,19+/m1/s1
InChIKeyVTZWHKYFACQACI-KGNCLDLBSA-N
XLogP6.65
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.77
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S,5R)-1-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-triethylsilyloxy-8-tri(propan-2-yl)silyloct-7-yn-3-one
CID 11410310
(R)-3-(t-butyl-dimethylsiloxy)tetradecanal
CID 10893271
(3S)-3-(((1,1-Dimethylethyl)dimethylsilyl)oxy)tetradecanal
CID 11580953
(3R)-3-[tert-butyl(dimethyl)silyl]oxydecanal
CID 10803167
(3S,6R)-6-methyl-5-methylidene-3-triethylsilyloxy-7-tri(propan-2-yl)silyloxyheptanal
CID 10917221
(5S,6S,7R,10S)-6,10,12-tris[[tert-butyl(dimethyl)silyl]oxy]-5,7,9,9-tetramethyl-8-oxododecanal
CID 11354231
(3S)-3-[tert-butyl(dimethyl)silyl]oxydecanal
CID 15308747
(3S,7R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]octanal
CID 25257955
(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyloctanal
CID 56591109
(2S,3S,4S,5R)-2,4-dimethyl-3-trimethylsilyloxy-5-tri(propan-2-yl)silyloxyoctanal
CID 134930905
(2R,3S,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-3-trimethylsilyloxyoctanal
CID 134930906
(2S,3S,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-3-trimethylsilyloxyoctanal
CID 134931168

Frequently Asked Questions

What is the IUPAC name of (2R,3S,6R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,6-dimethylheptanal?
The IUPAC name of (2R,3S,6R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,6-dimethylheptanal (CID 11211818) is (2R,3S,6R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,6-dimethylheptanal.
What is the SMILES notation for (2R,3S,6R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,6-dimethylheptanal?
The canonical SMILES for (2R,3S,6R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,6-dimethylheptanal is CC(C=O)[C@H](CC[C@@H](C)CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (2R,3S,6R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,6-dimethylheptanal?
The InChIKey is VTZWHKYFACQACI-KGNCLDLBSA-N. The full InChI is InChI=1S/C21H46O3Si2/c1-17(16-23-25(9,10)20(3,4)5)13-14-19(18(2)15-22)24-26(11,12)21(6,7)8/h15,17-19H,13-14,16H2,1-12H3/t17-,18?,19+/m1/s1.
What are the key properties of (2R,3S,6R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,6-dimethylheptanal?
(2R,3S,6R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,6-dimethylheptanal has a molecular weight of 402.77 g/mol, XLogP of 6.65, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,6R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,6-dimethylheptanal is sourced from PubChem (CID 11211818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).