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

C22H42O3Si — CID 101090693

IUPAC(1S,4S,6R)-2,2,6-trimethyl-4-tributylsilyloxy-7-oxabicyclo[4.1.0]heptane-1-carbaldehyde
SMILESCCCC[Si](CCCC)(CCCC)O[C@H]1CC(C)(C)[C@]2(C=O)O[C@]2(C)C1
InChIInChI=1S/C22H42O3Si/c1-7-10-13-26(14-11-8-2,15-12-9-3)24-19-16-20(4,5)22(18-23)21(6,17-19)25-22/h18-19H,7-17H2,1-6H3/t19-,21+,22-/m0/s1
InChIKeyRJYDCEYDFFOJKA-NNWRFLSQSA-N
MW382.66 g/mol
LogP6.26
Rot. Bonds12

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

(1S,4S,6R)-2,2,6-trimethyl-4-tributylsilyloxy-7-oxabicyclo[4.1.0]heptane-1-carbaldehyde (PubChem CID 101090693) has the molecular formula C22H42O3Si and a molecular weight of 382.66 g/mol. Its IUPAC name is (1S,4S,6R)-2,2,6-trimethyl-4-tributylsilyloxy-7-oxabicyclo[4.1.0]heptane-1-carbaldehyde.

Molecular Properties

Compound Name(1S,4S,6R)-2,2,6-trimethyl-4-tributylsilyloxy-7-oxabicyclo[4.1.0]heptane-1-carbaldehyde
PubChem CID101090693
Molecular FormulaC22H42O3Si
Molecular Weight382.66 g/mol
Exact Mass382.29
IUPAC Name(1S,4S,6R)-2,2,6-trimethyl-4-tributylsilyloxy-7-oxabicyclo[4.1.0]heptane-1-carbaldehyde
SMILESCCCC[Si](CCCC)(CCCC)O[C@H]1CC(C)(C)[C@]2(C=O)O[C@]2(C)C1
InChIInChI=1S/C22H42O3Si/c1-7-10-13-26(14-11-8-2,15-12-9-3)24-19-16-20(4,5)22(18-23)21(6,17-19)25-22/h18-19H,7-17H2,1-6H3/t19-,21+,22-/m0/s1
InChIKeyRJYDCEYDFFOJKA-NNWRFLSQSA-N
XLogP6.26
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.66
LogP ≤ 56.26
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)-2,2,6-trimethyl-4-tributylsilyloxy-7-oxabicyclo[4.1.0]heptane-1-carbaldehyde?
The IUPAC name of (1S,4S,6R)-2,2,6-trimethyl-4-tributylsilyloxy-7-oxabicyclo[4.1.0]heptane-1-carbaldehyde (CID 101090693) is (1S,4S,6R)-2,2,6-trimethyl-4-tributylsilyloxy-7-oxabicyclo[4.1.0]heptane-1-carbaldehyde.
What is the SMILES notation for (1S,4S,6R)-2,2,6-trimethyl-4-tributylsilyloxy-7-oxabicyclo[4.1.0]heptane-1-carbaldehyde?
The canonical SMILES for (1S,4S,6R)-2,2,6-trimethyl-4-tributylsilyloxy-7-oxabicyclo[4.1.0]heptane-1-carbaldehyde is CCCC[Si](CCCC)(CCCC)O[C@H]1CC(C)(C)[C@]2(C=O)O[C@]2(C)C1.
What is the InChIKey of (1S,4S,6R)-2,2,6-trimethyl-4-tributylsilyloxy-7-oxabicyclo[4.1.0]heptane-1-carbaldehyde?
The InChIKey is RJYDCEYDFFOJKA-NNWRFLSQSA-N. The full InChI is InChI=1S/C22H42O3Si/c1-7-10-13-26(14-11-8-2,15-12-9-3)24-19-16-20(4,5)22(18-23)21(6,17-19)25-22/h18-19H,7-17H2,1-6H3/t19-,21+,22-/m0/s1.
What are the key properties of (1S,4S,6R)-2,2,6-trimethyl-4-tributylsilyloxy-7-oxabicyclo[4.1.0]heptane-1-carbaldehyde?
(1S,4S,6R)-2,2,6-trimethyl-4-tributylsilyloxy-7-oxabicyclo[4.1.0]heptane-1-carbaldehyde has a molecular weight of 382.66 g/mol, XLogP of 6.26, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,6R)-2,2,6-trimethyl-4-tributylsilyloxy-7-oxabicyclo[4.1.0]heptane-1-carbaldehyde is sourced from PubChem (CID 101090693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).