(2S,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-3-tri(propan-2-yl)silyloxyoct-7-enal

C25H52O3Si2 — CID 10599914

IUPAC(2S,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-3-tri(propan-2-yl)silyloxyoct-7-enal
SMILESC=CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)C(C)C=O
InChIInChI=1S/C25H52O3Si2/c1-15-16-23(27-29(13,14)25(10,11)12)22(9)24(21(8)17-26)28-30(18(2)3,19(4)5)20(6)7/h15,17-24H,1,16H2,2-14H3/t21?,22-,23-,24+/m1/s1
InChIKeyYDNQURYDIRLFBT-UUOMVCFKSA-N
MW456.86 g/mol
LogP7.98
Rot. Bonds13

About (2S,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-3-tri(propan-2-yl)silyloxyoct-7-enal

(2S,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-3-tri(propan-2-yl)silyloxyoct-7-enal (PubChem CID 10599914) has the molecular formula C25H52O3Si2 and a molecular weight of 456.86 g/mol. Its IUPAC name is (2S,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-3-tri(propan-2-yl)silyloxyoct-7-enal.

Molecular Properties

Compound Name(2S,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-3-tri(propan-2-yl)silyloxyoct-7-enal
PubChem CID10599914
Molecular FormulaC25H52O3Si2
Molecular Weight456.86 g/mol
Exact Mass456.35
IUPAC Name(2S,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-3-tri(propan-2-yl)silyloxyoct-7-enal
SMILESC=CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)C(C)C=O
InChIInChI=1S/C25H52O3Si2/c1-15-16-23(27-29(13,14)25(10,11)12)22(9)24(21(8)17-26)28-30(18(2)3,19(4)5)20(6)7/h15,17-24H,1,16H2,2-14H3/t21?,22-,23-,24+/m1/s1
InChIKeyYDNQURYDIRLFBT-UUOMVCFKSA-N
XLogP7.98
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.86
LogP ≤ 57.98
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(E,3R,4R,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-4,6-dimethyldec-8-enal
CID 10882441
(E,2S,3R,4R,5S,6S)-2,4,6,8-tetramethyl-3,5-bis(triethylsilyloxy)dec-8-enal
CID 25108384
(E,2S,3R,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6,8-tetramethyl-3-triethylsilyloxydec-8-enal
CID 72164491
(E,2S,3S,4R,5S,6S)-2,4,6,8-tetramethyl-3,5-bis(triethylsilyloxy)dec-8-enal
CID 102413098
(2S,3R)-2-methyl-3-triethylsilyloxyoct-7-enal
CID 134854809
(2R,4S,5R,6S,7Z,9S,11S,12R,13E)-5,9,11,15-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-2,4,6,12-tetramethylpentadeca-7,13-dienal
CID 134939545
(2R,5S,6R,9R)-5,9-bis[[tert-butyl(dimethyl)silyl]oxy]-2,6-dimethyl-7-oxotetradec-13-enal
CID 134948843
(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethenyloct-7-enal
CID 146161663
(3S,5S,6S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3,7-dimethyloct-7-enal
CID 71490042
(4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]oct-7-ynal
CID 10895167
(3R,6S)-6-methyl-3-triethylsilyloxyoct-7-enal
CID 25215309
(E,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2,2,4,6-tetramethyl-3-oxonon-7-enal
CID 44475811

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-3-tri(propan-2-yl)silyloxyoct-7-enal?
The IUPAC name of (2S,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-3-tri(propan-2-yl)silyloxyoct-7-enal (CID 10599914) is (2S,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-3-tri(propan-2-yl)silyloxyoct-7-enal.
What is the SMILES notation for (2S,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-3-tri(propan-2-yl)silyloxyoct-7-enal?
The canonical SMILES for (2S,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-3-tri(propan-2-yl)silyloxyoct-7-enal is C=CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)C(C)C=O.
What is the InChIKey of (2S,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-3-tri(propan-2-yl)silyloxyoct-7-enal?
The InChIKey is YDNQURYDIRLFBT-UUOMVCFKSA-N. The full InChI is InChI=1S/C25H52O3Si2/c1-15-16-23(27-29(13,14)25(10,11)12)22(9)24(21(8)17-26)28-30(18(2)3,19(4)5)20(6)7/h15,17-24H,1,16H2,2-14H3/t21?,22-,23-,24+/m1/s1.
What are the key properties of (2S,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-3-tri(propan-2-yl)silyloxyoct-7-enal?
(2S,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-3-tri(propan-2-yl)silyloxyoct-7-enal has a molecular weight of 456.86 g/mol, XLogP of 7.98, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-3-tri(propan-2-yl)silyloxyoct-7-enal is sourced from PubChem (CID 10599914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).