(4S,5S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-4,6-dimethylheptanal

C17H36O4Si — CID 11174969

IUPAC(4S,5S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-4,6-dimethylheptanal
SMILESCOCO[C@@H]([C@@H](C)CCC=O)[C@@H](C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H36O4Si/c1-14(10-9-11-18)16(20-13-19-6)15(2)12-21-22(7,8)17(3,4)5/h11,14-16H,9-10,12-13H2,1-8H3/t14-,15-,16-/m0/s1
InChIKeyTYMMJNQIVNGVJT-JYJNAYRXSA-N
MW332.56 g/mol
LogP4.25
Rot. Bonds11

About (4S,5S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-4,6-dimethylheptanal

(4S,5S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-4,6-dimethylheptanal (PubChem CID 11174969) has the molecular formula C17H36O4Si and a molecular weight of 332.56 g/mol. Its IUPAC name is (4S,5S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-4,6-dimethylheptanal.

Molecular Properties

Compound Name(4S,5S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-4,6-dimethylheptanal
PubChem CID11174969
Molecular FormulaC17H36O4Si
Molecular Weight332.56 g/mol
Exact Mass332.24
IUPAC Name(4S,5S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-4,6-dimethylheptanal
SMILESCOCO[C@@H]([C@@H](C)CCC=O)[C@@H](C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H36O4Si/c1-14(10-9-11-18)16(20-13-19-6)15(2)12-21-22(7,8)17(3,4)5/h11,14-16H,9-10,12-13H2,1-8H3/t14-,15-,16-/m0/s1
InChIKeyTYMMJNQIVNGVJT-JYJNAYRXSA-N
XLogP4.25
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.56
LogP ≤ 54.25
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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2S,5R)-7-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-(2-trimethylsilylethoxymethoxy)heptanal
CID 14603948
(2R,4R)-4-[(4S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2-methylpentanal
CID 25053807
methyl (2R,3S,4S,5S)-7-acetyloxy-5-(methoxymethoxy)-2,4-dimethyl-3-tri(propan-2-yl)silyloxyheptanoate
CID 42600665
(3S,4S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)-4,6-dimethylheptanal
CID 101579951
(2S,4S,5S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-2,6-dimethyl-4-triethylsilyloxyheptanal
CID 134839881
(4S,5S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyl-5-(oxan-2-yloxy)heptanal
CID 134863365
(2R,3S,4S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-(2-methoxyethoxymethoxy)-2,4-dimethylhexanal
CID 134970267
2-[(2S,3S,4S,5R,6S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5-dimethyloxan-2-yl]acetaldehyde
CID 24860034
2-[(2S,3S,4S,5R,6R)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5-dimethyloxan-2-yl]acetaldehyde
CID 89290013
(2S,3S,4S,5R,6R)-5-(methoxymethoxy)-2,4,6-trimethyl-3-triethylsilyloxycycloheptan-1-one
CID 10020412
(2S,3S,4S,5S,6S)-3-(methoxymethoxy)-2,4,6-trimethyl-5-triethylsilyloxyheptanedial
CID 10089944
(3R)-7-[(4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-methylheptanal
CID 10475284

Frequently Asked Questions

What is the IUPAC name of (4S,5S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-4,6-dimethylheptanal?
The IUPAC name of (4S,5S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-4,6-dimethylheptanal (CID 11174969) is (4S,5S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-4,6-dimethylheptanal.
What is the SMILES notation for (4S,5S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-4,6-dimethylheptanal?
The canonical SMILES for (4S,5S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-4,6-dimethylheptanal is COCO[C@@H]([C@@H](C)CCC=O)[C@@H](C)CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of (4S,5S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-4,6-dimethylheptanal?
The InChIKey is TYMMJNQIVNGVJT-JYJNAYRXSA-N. The full InChI is InChI=1S/C17H36O4Si/c1-14(10-9-11-18)16(20-13-19-6)15(2)12-21-22(7,8)17(3,4)5/h11,14-16H,9-10,12-13H2,1-8H3/t14-,15-,16-/m0/s1.
What are the key properties of (4S,5S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-4,6-dimethylheptanal?
(4S,5S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-4,6-dimethylheptanal has a molecular weight of 332.56 g/mol, XLogP of 4.25, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-4,6-dimethylheptanal is sourced from PubChem (CID 11174969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).