(2S)-3-[(2S,3S,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-oxooxan-2-yl]-2-methylpropanal

C17H32O4Si — CID 59994787

IUPAC(2S)-3-[(2S,3S,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-oxooxan-2-yl]-2-methylpropanal
SMILESC[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)O[C@H]1C[C@H](C)C=O
InChIInChI=1S/C17H32O4Si/c1-11(10-18)9-14-12(2)15(13(3)16(19)20-14)21-22(7,8)17(4,5)6/h10-15H,9H2,1-8H3/t11-,12-,13+,14-,15+/m0/s1
InChIKeyCJPQNBBQLNVCTF-SBJFKYEJSA-N
MW328.53 g/mol
LogP3.80
Rot. Bonds5

About (2S)-3-[(2S,3S,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-oxooxan-2-yl]-2-methylpropanal

(2S)-3-[(2S,3S,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-oxooxan-2-yl]-2-methylpropanal (PubChem CID 59994787) has the molecular formula C17H32O4Si and a molecular weight of 328.53 g/mol. Its IUPAC name is (2S)-3-[(2S,3S,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-oxooxan-2-yl]-2-methylpropanal.

Molecular Properties

Compound Name(2S)-3-[(2S,3S,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-oxooxan-2-yl]-2-methylpropanal
PubChem CID59994787
Molecular FormulaC17H32O4Si
Molecular Weight328.53 g/mol
Exact Mass328.21
IUPAC Name(2S)-3-[(2S,3S,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-oxooxan-2-yl]-2-methylpropanal
SMILESC[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)O[C@H]1C[C@H](C)C=O
InChIInChI=1S/C17H32O4Si/c1-11(10-18)9-14-12(2)15(13(3)16(19)20-14)21-22(7,8)17(4,5)6/h10-15H,9H2,1-8H3/t11-,12-,13+,14-,15+/m0/s1
InChIKeyCJPQNBBQLNVCTF-SBJFKYEJSA-N
XLogP3.80
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.53
LogP ≤ 53.80
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'}

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Related Compounds

4-(tert-Butyldimethylsiloxy)-3,4,5,6-tetrahydro-6-methyl-3-(2-oxopropyl)-2H-pyran-2-one
CID 130361
(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(2S,3S,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-oxooxan-2-yl]propanal
CID 10950338
(3R,5S,6S)-6-[(2S)-1-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]-3,5-dimethyloxan-2-one
CID 10615212
[(3R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-methyl-7-oxoheptyl] 2,2-dimethylpropanoate
CID 10620340
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
methyl (3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-7-oxoheptanoate
CID 11514981
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
2-[(2S,3S,4S,5R)-3,5-dimethyl-6-oxo-4-tri(propan-2-yl)silyloxyoxan-2-yl]acetaldehyde
CID 42600667
ethyl (4R,8R)-4-[tert-butyl(dimethyl)silyl]oxy-8-methyl-9-oxononanoate
CID 134839543
methyl (2S,3R,4S,5R,6S)-3-methoxy-2,4,6-trimethyl-7-oxo-5-triethylsilyloxyheptanoate
CID 134879224
[(3R,4S,5R)-2,4-dimethyl-7-oxo-3-triethylsilyloxynonan-5-yl] acetate
CID 134969676

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(2S,3S,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-oxooxan-2-yl]-2-methylpropanal?
The IUPAC name of (2S)-3-[(2S,3S,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-oxooxan-2-yl]-2-methylpropanal (CID 59994787) is (2S)-3-[(2S,3S,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-oxooxan-2-yl]-2-methylpropanal.
What is the SMILES notation for (2S)-3-[(2S,3S,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-oxooxan-2-yl]-2-methylpropanal?
The canonical SMILES for (2S)-3-[(2S,3S,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-oxooxan-2-yl]-2-methylpropanal is C[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)O[C@H]1C[C@H](C)C=O.
What is the InChIKey of (2S)-3-[(2S,3S,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-oxooxan-2-yl]-2-methylpropanal?
The InChIKey is CJPQNBBQLNVCTF-SBJFKYEJSA-N. The full InChI is InChI=1S/C17H32O4Si/c1-11(10-18)9-14-12(2)15(13(3)16(19)20-14)21-22(7,8)17(4,5)6/h10-15H,9H2,1-8H3/t11-,12-,13+,14-,15+/m0/s1.
What are the key properties of (2S)-3-[(2S,3S,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-oxooxan-2-yl]-2-methylpropanal?
(2S)-3-[(2S,3S,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-oxooxan-2-yl]-2-methylpropanal has a molecular weight of 328.53 g/mol, XLogP of 3.80, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(2S,3S,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-oxooxan-2-yl]-2-methylpropanal is sourced from PubChem (CID 59994787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).