2-[(1R,4S,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-3,7-dioxabicyclo[4.1.0]heptan-4-yl]acetaldehyde

C13H24O4Si — CID 101439184

IUPAC2-[(1R,4S,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-3,7-dioxabicyclo[4.1.0]heptan-4-yl]acetaldehyde
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1[C@@H]2O[C@@H]2CO[C@H]1CC=O
InChIInChI=1S/C13H24O4Si/c1-13(2,3)18(4,5)17-12-9(6-7-14)15-8-10-11(12)16-10/h7,9-12H,6,8H2,1-5H3/t9-,10+,11+,12-/m0/s1
InChIKeyRPWKACZWJDQFFE-QCNOEVLYSA-N
MW272.42 g/mol
LogP2.13
Rot. Bonds4

About 2-[(1R,4S,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-3,7-dioxabicyclo[4.1.0]heptan-4-yl]acetaldehyde

2-[(1R,4S,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-3,7-dioxabicyclo[4.1.0]heptan-4-yl]acetaldehyde (PubChem CID 101439184) has the molecular formula C13H24O4Si and a molecular weight of 272.42 g/mol. Its IUPAC name is 2-[(1R,4S,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-3,7-dioxabicyclo[4.1.0]heptan-4-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(1R,4S,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-3,7-dioxabicyclo[4.1.0]heptan-4-yl]acetaldehyde
PubChem CID101439184
Molecular FormulaC13H24O4Si
Molecular Weight272.42 g/mol
Exact Mass272.14
IUPAC Name2-[(1R,4S,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-3,7-dioxabicyclo[4.1.0]heptan-4-yl]acetaldehyde
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1[C@@H]2O[C@@H]2CO[C@H]1CC=O
InChIInChI=1S/C13H24O4Si/c1-13(2,3)18(4,5)17-12-9(6-7-14)15-8-10-11(12)16-10/h7,9-12H,6,8H2,1-5H3/t9-,10+,11+,12-/m0/s1
InChIKeyRPWKACZWJDQFFE-QCNOEVLYSA-N
XLogP2.13
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.42
LogP ≤ 52.13
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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]acetaldehyde
CID 23248665
3-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]propanal
CID 135044553
ethyl 2-[(1R,4S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-3,7-dioxabicyclo[4.1.0]heptan-4-yl]acetate
CID 101439185
ethyl 2-[(1R,4S,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-3,7-dioxabicyclo[4.1.0]heptan-4-yl]acetate
CID 102283467

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,4S,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-3,7-dioxabicyclo[4.1.0]heptan-4-yl]acetaldehyde?
The IUPAC name of 2-[(1R,4S,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-3,7-dioxabicyclo[4.1.0]heptan-4-yl]acetaldehyde (CID 101439184) is 2-[(1R,4S,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-3,7-dioxabicyclo[4.1.0]heptan-4-yl]acetaldehyde.
What is the SMILES notation for 2-[(1R,4S,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-3,7-dioxabicyclo[4.1.0]heptan-4-yl]acetaldehyde?
The canonical SMILES for 2-[(1R,4S,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-3,7-dioxabicyclo[4.1.0]heptan-4-yl]acetaldehyde is CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H]2O[C@@H]2CO[C@H]1CC=O.
What is the InChIKey of 2-[(1R,4S,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-3,7-dioxabicyclo[4.1.0]heptan-4-yl]acetaldehyde?
The InChIKey is RPWKACZWJDQFFE-QCNOEVLYSA-N. The full InChI is InChI=1S/C13H24O4Si/c1-13(2,3)18(4,5)17-12-9(6-7-14)15-8-10-11(12)16-10/h7,9-12H,6,8H2,1-5H3/t9-,10+,11+,12-/m0/s1.
What are the key properties of 2-[(1R,4S,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-3,7-dioxabicyclo[4.1.0]heptan-4-yl]acetaldehyde?
2-[(1R,4S,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-3,7-dioxabicyclo[4.1.0]heptan-4-yl]acetaldehyde has a molecular weight of 272.42 g/mol, XLogP of 2.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,4S,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-3,7-dioxabicyclo[4.1.0]heptan-4-yl]acetaldehyde is sourced from PubChem (CID 101439184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).