(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(2R,3S)-3-methyloxiran-2-yl]propanal

C12H24O3Si — CID 102012218

IUPAC(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(2R,3S)-3-methyloxiran-2-yl]propanal
SMILESC[C@@H]1O[C@H]1[C@H](CC=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C12H24O3Si/c1-9-11(14-9)10(7-8-13)15-16(5,6)12(2,3)4/h8-11H,7H2,1-6H3/t9-,10-,11+/m0/s1
InChIKeySCMQIVOQNYIDIH-GARJFASQSA-N
MW244.41 g/mol
LogP2.75
Rot. Bonds5

About (3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(2R,3S)-3-methyloxiran-2-yl]propanal

(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(2R,3S)-3-methyloxiran-2-yl]propanal (PubChem CID 102012218) has the molecular formula C12H24O3Si and a molecular weight of 244.41 g/mol. Its IUPAC name is (3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(2R,3S)-3-methyloxiran-2-yl]propanal.

Molecular Properties

Compound Name(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(2R,3S)-3-methyloxiran-2-yl]propanal
PubChem CID102012218
Molecular FormulaC12H24O3Si
Molecular Weight244.41 g/mol
Exact Mass244.15
IUPAC Name(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(2R,3S)-3-methyloxiran-2-yl]propanal
SMILESC[C@@H]1O[C@H]1[C@H](CC=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C12H24O3Si/c1-9-11(14-9)10(7-8-13)15-16(5,6)12(2,3)4/h8-11H,7H2,1-6H3/t9-,10-,11+/m0/s1
InChIKeySCMQIVOQNYIDIH-GARJFASQSA-N
XLogP2.75
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.41
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-[tert-butyl(dimethyl)silyl]oxyhex-5-ynal
CID 11218406
(E,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methylhept-5-enal
CID 101391066
(2R,3S)-3-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypropyl]oxirane-2-carbaldehyde
CID 11746885
tert-butyl-dimethyl-[(1S)-1-[(2R)-oxiran-2-yl]propoxy]silane
CID 87355723
tert-butyl-dimethyl-[1-(oxiran-2-yl)propoxy]silane
CID 87130449
(3S,6R)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-10-methylundecanal
CID 101384249
(E,2R,4R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-7-iodohept-6-enal
CID 101448696
(E)-5-[tert-butyl(dimethyl)silyl]oxyhex-2-enal
CID 5371565
(E,3S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-3-trimethylsilyloxyoct-6-enal
CID 156686212
(2S,3aR,5R,6aR)-5-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxyhex-3-enyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-carbaldehyde
CID 10383519
2-[(4R,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde
CID 70675864
methyl (Z,5R)-5-[tert-butyl(dimethyl)silyl]oxy-5-[(4S,5S)-5-[(Z,1R)-1-[tert-butyl(dimethyl)silyl]oxypent-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]pent-2-enoate
CID 11226527

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(2R,3S)-3-methyloxiran-2-yl]propanal?
The IUPAC name of (3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(2R,3S)-3-methyloxiran-2-yl]propanal (CID 102012218) is (3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(2R,3S)-3-methyloxiran-2-yl]propanal.
What is the SMILES notation for (3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(2R,3S)-3-methyloxiran-2-yl]propanal?
The canonical SMILES for (3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(2R,3S)-3-methyloxiran-2-yl]propanal is C[C@@H]1O[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-[(2R,3S)-3-methyloxiran-2-yl]propanal?
The InChIKey is SCMQIVOQNYIDIH-GARJFASQSA-N. The full InChI is InChI=1S/C12H24O3Si/c1-9-11(14-9)10(7-8-13)15-16(5,6)12(2,3)4/h8-11H,7H2,1-6H3/t9-,10-,11+/m0/s1.
What are the key properties of (3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(2R,3S)-3-methyloxiran-2-yl]propanal?
(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(2R,3S)-3-methyloxiran-2-yl]propanal has a molecular weight of 244.41 g/mol, XLogP of 2.75, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(2R,3S)-3-methyloxiran-2-yl]propanal is sourced from PubChem (CID 102012218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).