(3S,6S,7S)-3-[tert-butyl(dimethyl)silyl]oxy-6,8-dimethyl-7-phenylmethoxynonanal

C24H42O3Si — CID 11729207

IUPAC(3S,6S,7S)-3-[tert-butyl(dimethyl)silyl]oxy-6,8-dimethyl-7-phenylmethoxynonanal
SMILESCC(C)[C@H](OCc1ccccc1)[C@@H](C)CC[C@@H](CC=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C24H42O3Si/c1-19(2)23(26-18-21-12-10-9-11-13-21)20(3)14-15-22(16-17-25)27-28(7,8)24(4,5)6/h9-13,17,19-20,22-23H,14-16,18H2,1-8H3/t20-,22-,23-/m0/s1
InChIKeyHLLULIGHJQYQCJ-PMVMPFDFSA-N
MW406.68 g/mol
LogP6.62
Rot. Bonds12

About (3S,6S,7S)-3-[tert-butyl(dimethyl)silyl]oxy-6,8-dimethyl-7-phenylmethoxynonanal

(3S,6S,7S)-3-[tert-butyl(dimethyl)silyl]oxy-6,8-dimethyl-7-phenylmethoxynonanal (PubChem CID 11729207) has the molecular formula C24H42O3Si and a molecular weight of 406.68 g/mol. Its IUPAC name is (3S,6S,7S)-3-[tert-butyl(dimethyl)silyl]oxy-6,8-dimethyl-7-phenylmethoxynonanal.

Molecular Properties

Compound Name(3S,6S,7S)-3-[tert-butyl(dimethyl)silyl]oxy-6,8-dimethyl-7-phenylmethoxynonanal
PubChem CID11729207
Molecular FormulaC24H42O3Si
Molecular Weight406.68 g/mol
Exact Mass406.29
IUPAC Name(3S,6S,7S)-3-[tert-butyl(dimethyl)silyl]oxy-6,8-dimethyl-7-phenylmethoxynonanal
SMILESCC(C)[C@H](OCc1ccccc1)[C@@H](C)CC[C@@H](CC=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C24H42O3Si/c1-19(2)23(26-18-21-12-10-9-11-13-21)20(3)14-15-22(16-17-25)27-28(7,8)24(4,5)6/h9-13,17,19-20,22-23H,14-16,18H2,1-8H3/t20-,22-,23-/m0/s1
InChIKeyHLLULIGHJQYQCJ-PMVMPFDFSA-N
XLogP6.62
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.68
LogP ≤ 56.62
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

Tetradecanal, 3-(phenylmethoxy)-, (3R)-
CID 10925205
4-[Tert-butyl(dimethyl)silyl]oxy-4-phenylbutan-2-one
CID 10956840
(2R,3S,5S)-3-[dimethyl(phenyl)silyl]-2-hexyl-5-phenylmethoxyhexadecanoic acid
CID 14610785
(3R,4S)-4-phenyl-3-trimethylsilyloxetan-2-one
CID 15032182
3-Phenyl-3-(4-trimethylsilylbut-2-ynoxy)propanal
CID 101412812
(1S,2R,4S)-2-[tert-butyl(dimethyl)silyl]oxy-4-(phenylmethoxymethyl)cyclohexane-1-carbaldehyde
CID 134878258
(3S,4S)-3-Hexyl-4-[(2R)-2-(phenylmethoxy)tridecyl]-2-oxetanone
CID 10026514
(2S,3S,5R)-5-(benzyloxy)-3-((tert-butyldimethylsilyl)oxy)-2-hexylhexadecanoic acid
CID 10348166
(2S)-5-[tert-butyl(dimethyl)silyl]oxy-2-phenylmethoxypentanal
CID 11067249
(2R,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-5-phenylmethoxypentanal
CID 11717284
2-{Phenyl[(trimethylsilyl)oxy]methyl}cyclohexan-1-one
CID 12602088
2-Benzyloxy-3-[t-butyl(dimethyl)silyloxy]-propanal
CID 13496830

Frequently Asked Questions

What is the IUPAC name of (3S,6S,7S)-3-[tert-butyl(dimethyl)silyl]oxy-6,8-dimethyl-7-phenylmethoxynonanal?
The IUPAC name of (3S,6S,7S)-3-[tert-butyl(dimethyl)silyl]oxy-6,8-dimethyl-7-phenylmethoxynonanal (CID 11729207) is (3S,6S,7S)-3-[tert-butyl(dimethyl)silyl]oxy-6,8-dimethyl-7-phenylmethoxynonanal.
What is the SMILES notation for (3S,6S,7S)-3-[tert-butyl(dimethyl)silyl]oxy-6,8-dimethyl-7-phenylmethoxynonanal?
The canonical SMILES for (3S,6S,7S)-3-[tert-butyl(dimethyl)silyl]oxy-6,8-dimethyl-7-phenylmethoxynonanal is CC(C)[C@H](OCc1ccccc1)[C@@H](C)CC[C@@H](CC=O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3S,6S,7S)-3-[tert-butyl(dimethyl)silyl]oxy-6,8-dimethyl-7-phenylmethoxynonanal?
The InChIKey is HLLULIGHJQYQCJ-PMVMPFDFSA-N. The full InChI is InChI=1S/C24H42O3Si/c1-19(2)23(26-18-21-12-10-9-11-13-21)20(3)14-15-22(16-17-25)27-28(7,8)24(4,5)6/h9-13,17,19-20,22-23H,14-16,18H2,1-8H3/t20-,22-,23-/m0/s1.
What are the key properties of (3S,6S,7S)-3-[tert-butyl(dimethyl)silyl]oxy-6,8-dimethyl-7-phenylmethoxynonanal?
(3S,6S,7S)-3-[tert-butyl(dimethyl)silyl]oxy-6,8-dimethyl-7-phenylmethoxynonanal has a molecular weight of 406.68 g/mol, XLogP of 6.62, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,7S)-3-[tert-butyl(dimethyl)silyl]oxy-6,8-dimethyl-7-phenylmethoxynonanal is sourced from PubChem (CID 11729207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).