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

C16H30O3Si — CID 11483396

IUPAC(1S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptane-1-carbaldehyde
SMILESCC1(C)C[C@H](O[Si](C)(C)C(C)(C)C)C[C@@]2(C)O[C@@]12C=O
InChIInChI=1S/C16H30O3Si/c1-13(2,3)20(7,8)18-12-9-14(4,5)16(11-17)15(6,10-12)19-16/h11-12H,9-10H2,1-8H3/t12-,15+,16-/m0/s1
InChIKeyAPQXQCJBEYZKIU-MAZHCROVSA-N
MW298.50 g/mol
LogP3.92
Rot. Bonds3

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

(1S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptane-1-carbaldehyde (PubChem CID 11483396) has the molecular formula C16H30O3Si and a molecular weight of 298.50 g/mol. Its IUPAC name is (1S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptane-1-carbaldehyde.

Molecular Properties

Compound Name(1S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptane-1-carbaldehyde
PubChem CID11483396
Molecular FormulaC16H30O3Si
Molecular Weight298.50 g/mol
Exact Mass298.20
IUPAC Name(1S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptane-1-carbaldehyde
SMILESCC1(C)C[C@H](O[Si](C)(C)C(C)(C)C)C[C@@]2(C)O[C@@]12C=O
InChIInChI=1S/C16H30O3Si/c1-13(2,3)20(7,8)18-12-9-14(4,5)16(11-17)15(6,10-12)19-16/h11-12H,9-10H2,1-8H3/t12-,15+,16-/m0/s1
InChIKeyAPQXQCJBEYZKIU-MAZHCROVSA-N
XLogP3.92
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.50
LogP ≤ 53.92
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 (1S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptane-1-carbaldehyde?
The IUPAC name of (1S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptane-1-carbaldehyde (CID 11483396) is (1S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptane-1-carbaldehyde.
What is the SMILES notation for (1S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptane-1-carbaldehyde?
The canonical SMILES for (1S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptane-1-carbaldehyde is CC1(C)C[C@H](O[Si](C)(C)C(C)(C)C)C[C@@]2(C)O[C@@]12C=O.
What is the InChIKey of (1S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptane-1-carbaldehyde?
The InChIKey is APQXQCJBEYZKIU-MAZHCROVSA-N. The full InChI is InChI=1S/C16H30O3Si/c1-13(2,3)20(7,8)18-12-9-14(4,5)16(11-17)15(6,10-12)19-16/h11-12H,9-10H2,1-8H3/t12-,15+,16-/m0/s1.
What are the key properties of (1S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptane-1-carbaldehyde?
(1S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptane-1-carbaldehyde has a molecular weight of 298.50 g/mol, XLogP of 3.92, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptane-1-carbaldehyde is sourced from PubChem (CID 11483396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).