(2S)-2-[(2S,5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-8-oxooxocan-2-yl]propanal

C17H32O4Si — CID 11142047

IUPAC(2S)-2-[(2S,5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-8-oxooxocan-2-yl]propanal
SMILESC[C@H](C=O)[C@@H]1CC[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)CC(=O)O1
InChIInChI=1S/C17H32O4Si/c1-12-8-9-14(13(2)11-18)20-16(19)10-15(12)21-22(6,7)17(3,4)5/h11-15H,8-10H2,1-7H3/t12-,13+,14-,15+/m0/s1
InChIKeyKZRAQYPVRLLEKD-LJISPDSOSA-N
MW328.53 g/mol
LogP3.94
Rot. Bonds4

About (2S)-2-[(2S,5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-8-oxooxocan-2-yl]propanal

(2S)-2-[(2S,5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-8-oxooxocan-2-yl]propanal (PubChem CID 11142047) has the molecular formula C17H32O4Si and a molecular weight of 328.53 g/mol. Its IUPAC name is (2S)-2-[(2S,5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-8-oxooxocan-2-yl]propanal.

Molecular Properties

Compound Name(2S)-2-[(2S,5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-8-oxooxocan-2-yl]propanal
PubChem CID11142047
Molecular FormulaC17H32O4Si
Molecular Weight328.53 g/mol
Exact Mass328.21
IUPAC Name(2S)-2-[(2S,5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-8-oxooxocan-2-yl]propanal
SMILESC[C@H](C=O)[C@@H]1CC[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)CC(=O)O1
InChIInChI=1S/C17H32O4Si/c1-12-8-9-14(13(2)11-18)20-16(19)10-15(12)21-22(6,7)17(3,4)5/h11-15H,8-10H2,1-7H3/t12-,13+,14-,15+/m0/s1
InChIKeyKZRAQYPVRLLEKD-LJISPDSOSA-N
XLogP3.94
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.53
LogP ≤ 53.94
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

(3S,4S)-4-[(S)-2-(tert-butyldimethylsiloxy)tridecyl]-3-hexyl-2-oxetanone
CID 11583592
[(3R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-methyl-7-oxoheptyl] 2,2-dimethylpropanoate
CID 10620340
methyl 2-[(2R,3R,4R,6R)-3-methyl-6-(2-oxoethyl)-4-tri(propan-2-yl)silyloxyoxan-2-yl]acetate
CID 11395069
(3S,4S)-3-hexyl-4-[(2S)-2-tri(propan-2-yl)silyloxyheptyl]oxetan-2-one
CID 11844300
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
(3Rs,4rs)-4-{(2s)-2-[t-butyl(dimethyl)silyl-oxy]heptyl}-3-hexyloxetan-2-one
CID 129750815
Methyl (2rs,5s)-5-[t-butyl(dimethyl)silyloxy]-2-hexyl-3-oxodecanoate
CID 129750920
Methyl (2rs,5s)-5-{[t-butyl(dimethyl)silyl]-oxy}-2-hexyl-3-oxohexadecanoate
CID 129758585
(3Rs,4rs)-4-[(2s)-2-{[t-butyl(dimethyl)silyl]-oxy}tridecyl]-3-hexyloxetan-2-one
CID 129758772
ethyl (4S,5S,6S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-dimethylheptanoate
CID 134845346
methyl (2S,3R,4S,5R,6S)-3-methoxy-2,4,6-trimethyl-7-oxo-5-triethylsilyloxyheptanoate
CID 134879224

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2S,5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-8-oxooxocan-2-yl]propanal?
The IUPAC name of (2S)-2-[(2S,5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-8-oxooxocan-2-yl]propanal (CID 11142047) is (2S)-2-[(2S,5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-8-oxooxocan-2-yl]propanal.
What is the SMILES notation for (2S)-2-[(2S,5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-8-oxooxocan-2-yl]propanal?
The canonical SMILES for (2S)-2-[(2S,5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-8-oxooxocan-2-yl]propanal is C[C@H](C=O)[C@@H]1CC[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)CC(=O)O1.
What is the InChIKey of (2S)-2-[(2S,5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-8-oxooxocan-2-yl]propanal?
The InChIKey is KZRAQYPVRLLEKD-LJISPDSOSA-N. The full InChI is InChI=1S/C17H32O4Si/c1-12-8-9-14(13(2)11-18)20-16(19)10-15(12)21-22(6,7)17(3,4)5/h11-15H,8-10H2,1-7H3/t12-,13+,14-,15+/m0/s1.
What are the key properties of (2S)-2-[(2S,5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-8-oxooxocan-2-yl]propanal?
(2S)-2-[(2S,5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-8-oxooxocan-2-yl]propanal has a molecular weight of 328.53 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2S,5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-8-oxooxocan-2-yl]propanal is sourced from PubChem (CID 11142047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).