2-[(4S,5S,6R)-6-[(1E,5E)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethylhepta-1,5-dienyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]acetaldehyde

C24H44O4Si — CID 134922655

IUPAC2-[(4S,5S,6R)-6-[(1E,5E)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethylhepta-1,5-dienyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]acetaldehyde
SMILESC/C=C(\C)C(O[Si](C)(C)C(C)(C)C)C(C)/C=C/[C@H]1OC(C)(C)O[C@@H](CC=O)[C@@H]1C
InChIInChI=1S/C24H44O4Si/c1-12-17(2)22(28-29(10,11)23(5,6)7)18(3)13-14-20-19(4)21(15-16-25)27-24(8,9)26-20/h12-14,16,18-22H,15H2,1-11H3/b14-13+,17-12+/t18?,19-,20-,21+,22?/m1/s1
InChIKeyPNCRFMJQEOZTDI-SFGYKHBXSA-N
MW424.70 g/mol
LogP6.28
Rot. Bonds8

About 2-[(4S,5S,6R)-6-[(1E,5E)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethylhepta-1,5-dienyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]acetaldehyde

2-[(4S,5S,6R)-6-[(1E,5E)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethylhepta-1,5-dienyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]acetaldehyde (PubChem CID 134922655) has the molecular formula C24H44O4Si and a molecular weight of 424.70 g/mol. Its IUPAC name is 2-[(4S,5S,6R)-6-[(1E,5E)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethylhepta-1,5-dienyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(4S,5S,6R)-6-[(1E,5E)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethylhepta-1,5-dienyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]acetaldehyde
PubChem CID134922655
Molecular FormulaC24H44O4Si
Molecular Weight424.70 g/mol
Exact Mass424.30
IUPAC Name2-[(4S,5S,6R)-6-[(1E,5E)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethylhepta-1,5-dienyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]acetaldehyde
SMILESC/C=C(\C)C(O[Si](C)(C)C(C)(C)C)C(C)/C=C/[C@H]1OC(C)(C)O[C@@H](CC=O)[C@@H]1C
InChIInChI=1S/C24H44O4Si/c1-12-17(2)22(28-29(10,11)23(5,6)7)18(3)13-14-20-19(4)21(15-16-25)27-24(8,9)26-20/h12-14,16,18-22H,15H2,1-11H3/b14-13+,17-12+/t18?,19-,20-,21+,22?/m1/s1
InChIKeyPNCRFMJQEOZTDI-SFGYKHBXSA-N
XLogP6.28
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.70
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(Z,2S,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-8-(oxan-2-yloxy)oct-6-enal
CID 24756262
1-[(4S,6R)-6-[(E,3S,4S)-3,5-dimethyl-4-trimethylsilyloxyhex-1-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]propan-2-one
CID 134939871
(3R,4S,5S,6S)-6-[(Z)-but-1-enyl]-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyloxan-2-one
CID 59891837
(3R,4S,5S,6S)-6-but-1-enyl-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyloxan-2-one
CID 91504344
(E,3S,5R)-5-(methoxymethoxy)-4,4-dimethyl-3-triethylsilyloxyoct-6-enal
CID 163238490
(E,3S,5S)-5-(methoxymethoxy)-4,4-dimethyl-3-triethylsilyloxyoct-6-enal
CID 163238504
(2R)-2-[(4S,6R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-1,3,7-trioxaspiro[5.5]undec-10-en-4-yl]propanal
CID 10595367
(E,3S,6R)-6-[(4S,6R)-6-[(E,5R)-5-[tert-butyl(dimethyl)silyl]oxydec-2-en-2-yl]-2,2,5,5-tetramethyl-1,3-dioxan-4-yl]-4-methyl-3-triethylsilyloxyhept-4-enal
CID 10974388
(E,2S,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-8-(1-ethoxyethoxy)-2,4,6-trimethyloct-6-enal
CID 10992687
(E,2S,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-8-(methoxymethoxy)-2,4,6-trimethyloct-6-enal
CID 11002866
(2S)-2-[(4S,6R)-6-[(E,5R)-5-[tert-butyl(dimethyl)silyl]oxydec-2-en-2-yl]-2,2,5,5-tetramethyl-1,3-dioxan-4-yl]propanal
CID 11091894
(E,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-5-(2-trimethylsilylethoxymethoxy)oct-6-enal
CID 11258971

Frequently Asked Questions

What is the IUPAC name of 2-[(4S,5S,6R)-6-[(1E,5E)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethylhepta-1,5-dienyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]acetaldehyde?
The IUPAC name of 2-[(4S,5S,6R)-6-[(1E,5E)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethylhepta-1,5-dienyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]acetaldehyde (CID 134922655) is 2-[(4S,5S,6R)-6-[(1E,5E)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethylhepta-1,5-dienyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]acetaldehyde.
What is the SMILES notation for 2-[(4S,5S,6R)-6-[(1E,5E)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethylhepta-1,5-dienyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]acetaldehyde?
The canonical SMILES for 2-[(4S,5S,6R)-6-[(1E,5E)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethylhepta-1,5-dienyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]acetaldehyde is C/C=C(\C)C(O[Si](C)(C)C(C)(C)C)C(C)/C=C/[C@H]1OC(C)(C)O[C@@H](CC=O)[C@@H]1C.
What is the InChIKey of 2-[(4S,5S,6R)-6-[(1E,5E)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethylhepta-1,5-dienyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]acetaldehyde?
The InChIKey is PNCRFMJQEOZTDI-SFGYKHBXSA-N. The full InChI is InChI=1S/C24H44O4Si/c1-12-17(2)22(28-29(10,11)23(5,6)7)18(3)13-14-20-19(4)21(15-16-25)27-24(8,9)26-20/h12-14,16,18-22H,15H2,1-11H3/b14-13+,17-12+/t18?,19-,20-,21+,22?/m1/s1.
What are the key properties of 2-[(4S,5S,6R)-6-[(1E,5E)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethylhepta-1,5-dienyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]acetaldehyde?
2-[(4S,5S,6R)-6-[(1E,5E)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethylhepta-1,5-dienyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]acetaldehyde has a molecular weight of 424.70 g/mol, XLogP of 6.28, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S,5S,6R)-6-[(1E,5E)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethylhepta-1,5-dienyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]acetaldehyde is sourced from PubChem (CID 134922655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).