(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4R,5R)-2,2-dimethyl-4-pentyl-1,3-dioxan-5-yl]propanal

C20H40O4Si — CID 11234125

IUPAC(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4R,5R)-2,2-dimethyl-4-pentyl-1,3-dioxan-5-yl]propanal
SMILESCCCCC[C@H]1OC(C)(C)OC[C@H]1[C@H](CC=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H40O4Si/c1-9-10-11-12-17-16(15-22-20(5,6)23-17)18(13-14-21)24-25(7,8)19(2,3)4/h14,16-18H,9-13,15H2,1-8H3/t16-,17-,18+/m1/s1
InChIKeyPIKHPEGVFNLXKI-KURKYZTESA-N
MW372.62 g/mol
LogP5.31
Rot. Bonds9

About (3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4R,5R)-2,2-dimethyl-4-pentyl-1,3-dioxan-5-yl]propanal

(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4R,5R)-2,2-dimethyl-4-pentyl-1,3-dioxan-5-yl]propanal (PubChem CID 11234125) has the molecular formula C20H40O4Si and a molecular weight of 372.62 g/mol. Its IUPAC name is (3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4R,5R)-2,2-dimethyl-4-pentyl-1,3-dioxan-5-yl]propanal.

Molecular Properties

Compound Name(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4R,5R)-2,2-dimethyl-4-pentyl-1,3-dioxan-5-yl]propanal
PubChem CID11234125
Molecular FormulaC20H40O4Si
Molecular Weight372.62 g/mol
Exact Mass372.27
IUPAC Name(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4R,5R)-2,2-dimethyl-4-pentyl-1,3-dioxan-5-yl]propanal
SMILESCCCCC[C@H]1OC(C)(C)OC[C@H]1[C@H](CC=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H40O4Si/c1-9-10-11-12-17-16(15-22-20(5,6)23-17)18(13-14-21)24-25(7,8)19(2,3)4/h14,16-18H,9-13,15H2,1-8H3/t16-,17-,18+/m1/s1
InChIKeyPIKHPEGVFNLXKI-KURKYZTESA-N
XLogP5.31
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.62
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(2S,4S,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-6-[(2S,3S)-3-methoxy-4-oxobutan-2-yl]-5-methyloxan-2-yl]acetate
CID 11362502
methyl 2-[(2R,3R,4R,6R)-3-methyl-6-(2-oxoethyl)-4-tri(propan-2-yl)silyloxyoxan-2-yl]acetate
CID 11395069
(2R,3S,4S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-5-(oxan-2-yloxy)hexanal
CID 14061503
(2S,5R)-7-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-(2-trimethylsilylethoxymethoxy)heptanal
CID 14603948
(2S)-2-[(4S,5S,6S)-6-[[(2S,5S)-5-[(2R,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methyloxolan-2-yl]-5-methyloxolan-2-yl]methyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]propanal
CID 21638349
methyl 2-[(2S,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-5-methyl-6-[(2S)-1-oxopropan-2-yl]oxan-2-yl]acetate
CID 24879906
(2S,3R,4R,6R)-6-[(4S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2-ethyl-3-(methoxymethoxy)-4-methylheptanal
CID 25052809
(2R,4R)-4-[(4S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2-methylpentanal
CID 25053807
2-[(2S,3S,4S,5R)-3,5-dimethyl-6-oxo-4-tri(propan-2-yl)silyloxyoxan-2-yl]acetaldehyde
CID 42600667
methyl (3R)-4-[(2S,4S,6S)-4-acetyloxy-6-methoxy-5,5-dimethyl-6-(2-oxoethyl)oxan-2-yl]-3-[tert-butyl(dimethyl)silyl]oxybutanoate
CID 56590398
(2S)-2-[(5aR,7S,8S,9aR)-8-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-5,5a,7,8,9,9a-hexahydro-4H-pyrano[3,2-d][1,3]dioxepin-7-yl]propanal
CID 101368660
1-[(2R,4S,5R,6R)-2-methoxy-5-methyl-6-propan-2-yl-4-triethylsilyloxyoxan-2-yl]propan-2-one
CID 102522910

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4R,5R)-2,2-dimethyl-4-pentyl-1,3-dioxan-5-yl]propanal?
The IUPAC name of (3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4R,5R)-2,2-dimethyl-4-pentyl-1,3-dioxan-5-yl]propanal (CID 11234125) is (3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4R,5R)-2,2-dimethyl-4-pentyl-1,3-dioxan-5-yl]propanal.
What is the SMILES notation for (3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4R,5R)-2,2-dimethyl-4-pentyl-1,3-dioxan-5-yl]propanal?
The canonical SMILES for (3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4R,5R)-2,2-dimethyl-4-pentyl-1,3-dioxan-5-yl]propanal is CCCCC[C@H]1OC(C)(C)OC[C@H]1[C@H](CC=O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4R,5R)-2,2-dimethyl-4-pentyl-1,3-dioxan-5-yl]propanal?
The InChIKey is PIKHPEGVFNLXKI-KURKYZTESA-N. The full InChI is InChI=1S/C20H40O4Si/c1-9-10-11-12-17-16(15-22-20(5,6)23-17)18(13-14-21)24-25(7,8)19(2,3)4/h14,16-18H,9-13,15H2,1-8H3/t16-,17-,18+/m1/s1.
What are the key properties of (3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4R,5R)-2,2-dimethyl-4-pentyl-1,3-dioxan-5-yl]propanal?
(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4R,5R)-2,2-dimethyl-4-pentyl-1,3-dioxan-5-yl]propanal has a molecular weight of 372.62 g/mol, XLogP of 5.31, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4R,5R)-2,2-dimethyl-4-pentyl-1,3-dioxan-5-yl]propanal is sourced from PubChem (CID 11234125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).