(3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methylhexanal

C13H28O2Si — CID 134872580

IUPAC(3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methylhexanal
SMILESC[C@H](CC=O)C[C@@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C13H28O2Si/c1-11(8-9-14)10-12(2)15-16(6,7)13(3,4)5/h9,11-12H,8,10H2,1-7H3/t11-,12-/m1/s1
InChIKeyKTRDLYKSNOFDJM-VXGBXAGGSA-N
MW244.45 g/mol
LogP4.01
Rot. Bonds6

About (3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methylhexanal

(3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methylhexanal (PubChem CID 134872580) has the molecular formula C13H28O2Si and a molecular weight of 244.45 g/mol. Its IUPAC name is (3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methylhexanal.

Molecular Properties

Compound Name(3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methylhexanal
PubChem CID134872580
Molecular FormulaC13H28O2Si
Molecular Weight244.45 g/mol
Exact Mass244.19
IUPAC Name(3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methylhexanal
SMILESC[C@H](CC=O)C[C@@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C13H28O2Si/c1-11(8-9-14)10-12(2)15-16(6,7)13(3,4)5/h9,11-12H,8,10H2,1-7H3/t11-,12-/m1/s1
InChIKeyKTRDLYKSNOFDJM-VXGBXAGGSA-N
XLogP4.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.45
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methylhexanal?
The IUPAC name of (3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methylhexanal (CID 134872580) is (3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methylhexanal.
What is the SMILES notation for (3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methylhexanal?
The canonical SMILES for (3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methylhexanal is C[C@H](CC=O)C[C@@H](C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methylhexanal?
The InChIKey is KTRDLYKSNOFDJM-VXGBXAGGSA-N. The full InChI is InChI=1S/C13H28O2Si/c1-11(8-9-14)10-12(2)15-16(6,7)13(3,4)5/h9,11-12H,8,10H2,1-7H3/t11-,12-/m1/s1.
What are the key properties of (3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methylhexanal?
(3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methylhexanal has a molecular weight of 244.45 g/mol, XLogP of 4.01, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methylhexanal is sourced from PubChem (CID 134872580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).