(1R,4S,6S)-2,2,6-trimethyl-4-triethylsilyloxy-7-oxabicyclo[4.1.0]heptane-1-carbaldehyde

C16H30O3Si — CID 122372713

IUPAC(1R,4S,6S)-2,2,6-trimethyl-4-triethylsilyloxy-7-oxabicyclo[4.1.0]heptane-1-carbaldehyde
SMILESCC[Si](CC)(CC)O[C@H]1CC(C)(C)[C@@]2(C=O)O[C@@]2(C)C1
InChIInChI=1S/C16H30O3Si/c1-7-20(8-2,9-3)18-13-10-14(4,5)16(12-17)15(6,11-13)19-16/h12-13H,7-11H2,1-6H3/t13-,15-,16+/m0/s1
InChIKeyHTFPALYPBJVQCP-CWRNSKLLSA-N
MW298.50 g/mol
LogP3.92
Rot. Bonds6

About (1R,4S,6S)-2,2,6-trimethyl-4-triethylsilyloxy-7-oxabicyclo[4.1.0]heptane-1-carbaldehyde

(1R,4S,6S)-2,2,6-trimethyl-4-triethylsilyloxy-7-oxabicyclo[4.1.0]heptane-1-carbaldehyde (PubChem CID 122372713) has the molecular formula C16H30O3Si and a molecular weight of 298.50 g/mol. Its IUPAC name is (1R,4S,6S)-2,2,6-trimethyl-4-triethylsilyloxy-7-oxabicyclo[4.1.0]heptane-1-carbaldehyde.

Molecular Properties

Compound Name(1R,4S,6S)-2,2,6-trimethyl-4-triethylsilyloxy-7-oxabicyclo[4.1.0]heptane-1-carbaldehyde
PubChem CID122372713
Molecular FormulaC16H30O3Si
Molecular Weight298.50 g/mol
Exact Mass298.20
IUPAC Name(1R,4S,6S)-2,2,6-trimethyl-4-triethylsilyloxy-7-oxabicyclo[4.1.0]heptane-1-carbaldehyde
SMILESCC[Si](CC)(CC)O[C@H]1CC(C)(C)[C@@]2(C=O)O[C@@]2(C)C1
InChIInChI=1S/C16H30O3Si/c1-7-20(8-2,9-3)18-13-10-14(4,5)16(12-17)15(6,11-13)19-16/h12-13H,7-11H2,1-6H3/t13-,15-,16+/m0/s1
InChIKeyHTFPALYPBJVQCP-CWRNSKLLSA-N
XLogP3.92
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
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 (1R,4S,6S)-2,2,6-trimethyl-4-triethylsilyloxy-7-oxabicyclo[4.1.0]heptane-1-carbaldehyde?
The IUPAC name of (1R,4S,6S)-2,2,6-trimethyl-4-triethylsilyloxy-7-oxabicyclo[4.1.0]heptane-1-carbaldehyde (CID 122372713) is (1R,4S,6S)-2,2,6-trimethyl-4-triethylsilyloxy-7-oxabicyclo[4.1.0]heptane-1-carbaldehyde.
What is the SMILES notation for (1R,4S,6S)-2,2,6-trimethyl-4-triethylsilyloxy-7-oxabicyclo[4.1.0]heptane-1-carbaldehyde?
The canonical SMILES for (1R,4S,6S)-2,2,6-trimethyl-4-triethylsilyloxy-7-oxabicyclo[4.1.0]heptane-1-carbaldehyde is CC[Si](CC)(CC)O[C@H]1CC(C)(C)[C@@]2(C=O)O[C@@]2(C)C1.
What is the InChIKey of (1R,4S,6S)-2,2,6-trimethyl-4-triethylsilyloxy-7-oxabicyclo[4.1.0]heptane-1-carbaldehyde?
The InChIKey is HTFPALYPBJVQCP-CWRNSKLLSA-N. The full InChI is InChI=1S/C16H30O3Si/c1-7-20(8-2,9-3)18-13-10-14(4,5)16(12-17)15(6,11-13)19-16/h12-13H,7-11H2,1-6H3/t13-,15-,16+/m0/s1.
What are the key properties of (1R,4S,6S)-2,2,6-trimethyl-4-triethylsilyloxy-7-oxabicyclo[4.1.0]heptane-1-carbaldehyde?
(1R,4S,6S)-2,2,6-trimethyl-4-triethylsilyloxy-7-oxabicyclo[4.1.0]heptane-1-carbaldehyde has a molecular weight of 298.50 g/mol, XLogP of 3.92, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,6S)-2,2,6-trimethyl-4-triethylsilyloxy-7-oxabicyclo[4.1.0]heptane-1-carbaldehyde is sourced from PubChem (CID 122372713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).