3-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]propyl acetate

C20H38O4Si — CID 11068662

IUPAC3-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]propyl acetate
SMILESCC(=O)OCCC[C@]12OC1(C)C[C@@H](O[Si](C)(C)C(C)(C)C)CC2(C)C
InChIInChI=1S/C20H38O4Si/c1-15(21)22-12-10-11-20-18(5,6)13-16(14-19(20,7)24-20)23-25(8,9)17(2,3)4/h16H,10-14H2,1-9H3/t16-,19?,20+/m0/s1
InChIKeyDPLHHBRIGBIGFC-OOFVQCGSSA-N
MW370.61 g/mol
LogP5.07
Rot. Bonds6

About 3-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]propyl acetate

3-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]propyl acetate (PubChem CID 11068662) has the molecular formula C20H38O4Si and a molecular weight of 370.61 g/mol. Its IUPAC name is 3-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]propyl acetate.

Molecular Properties

Compound Name3-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]propyl acetate
PubChem CID11068662
Molecular FormulaC20H38O4Si
Molecular Weight370.61 g/mol
Exact Mass370.25
IUPAC Name3-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]propyl acetate
SMILESCC(=O)OCCC[C@]12OC1(C)C[C@@H](O[Si](C)(C)C(C)(C)C)CC2(C)C
InChIInChI=1S/C20H38O4Si/c1-15(21)22-12-10-11-20-18(5,6)13-16(14-19(20,7)24-20)23-25(8,9)17(2,3)4/h16H,10-14H2,1-9H3/t16-,19?,20+/m0/s1
InChIKeyDPLHHBRIGBIGFC-OOFVQCGSSA-N
XLogP5.07
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.61
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 3-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]propyl acetate?
The IUPAC name of 3-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]propyl acetate (CID 11068662) is 3-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]propyl acetate.
What is the SMILES notation for 3-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]propyl acetate?
The canonical SMILES for 3-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]propyl acetate is CC(=O)OCCC[C@]12OC1(C)C[C@@H](O[Si](C)(C)C(C)(C)C)CC2(C)C.
What is the InChIKey of 3-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]propyl acetate?
The InChIKey is DPLHHBRIGBIGFC-OOFVQCGSSA-N. The full InChI is InChI=1S/C20H38O4Si/c1-15(21)22-12-10-11-20-18(5,6)13-16(14-19(20,7)24-20)23-25(8,9)17(2,3)4/h16H,10-14H2,1-9H3/t16-,19?,20+/m0/s1.
What are the key properties of 3-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]propyl acetate?
3-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]propyl acetate has a molecular weight of 370.61 g/mol, XLogP of 5.07, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]propyl acetate is sourced from PubChem (CID 11068662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).