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

C17H32O3Si — CID 72697221

IUPAC2-[(1S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]acetaldehyde
SMILESCC1(C)C[C@H](O[Si](C)(C)C(C)(C)C)C[C@@]2(C)O[C@@]12CC=O
InChIInChI=1S/C17H32O3Si/c1-14(2,3)21(7,8)19-13-11-15(4,5)17(9-10-18)16(6,12-13)20-17/h10,13H,9,11-12H2,1-8H3/t13-,16+,17-/m0/s1
InChIKeyQHQOPQGNOBLIQV-XKQJLSEDSA-N
MW312.53 g/mol
LogP4.31
Rot. Bonds4

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

2-[(1S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]acetaldehyde (PubChem CID 72697221) has the molecular formula C17H32O3Si and a molecular weight of 312.53 g/mol. Its IUPAC name is 2-[(1S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(1S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]acetaldehyde
PubChem CID72697221
Molecular FormulaC17H32O3Si
Molecular Weight312.53 g/mol
Exact Mass312.21
IUPAC Name2-[(1S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]acetaldehyde
SMILESCC1(C)C[C@H](O[Si](C)(C)C(C)(C)C)C[C@@]2(C)O[C@@]12CC=O
InChIInChI=1S/C17H32O3Si/c1-14(2,3)21(7,8)19-13-11-15(4,5)17(9-10-18)16(6,12-13)20-17/h10,13H,9,11-12H2,1-8H3/t13-,16+,17-/m0/s1
InChIKeyQHQOPQGNOBLIQV-XKQJLSEDSA-N
XLogP4.31
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.53
LogP ≤ 54.31
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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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]acetaldehyde?
The IUPAC name of 2-[(1S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]acetaldehyde (CID 72697221) is 2-[(1S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]acetaldehyde.
What is the SMILES notation for 2-[(1S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]acetaldehyde?
The canonical SMILES for 2-[(1S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]acetaldehyde is CC1(C)C[C@H](O[Si](C)(C)C(C)(C)C)C[C@@]2(C)O[C@@]12CC=O.
What is the InChIKey of 2-[(1S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]acetaldehyde?
The InChIKey is QHQOPQGNOBLIQV-XKQJLSEDSA-N. The full InChI is InChI=1S/C17H32O3Si/c1-14(2,3)21(7,8)19-13-11-15(4,5)17(9-10-18)16(6,12-13)20-17/h10,13H,9,11-12H2,1-8H3/t13-,16+,17-/m0/s1.
What are the key properties of 2-[(1S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]acetaldehyde?
2-[(1S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]acetaldehyde has a molecular weight of 312.53 g/mol, XLogP of 4.31, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]acetaldehyde is sourced from PubChem (CID 72697221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).