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

C19H36O4Si — CID 72697219

IUPACmethyl 3-[(1S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]propanoate
SMILESCOC(=O)CC[C@@]12O[C@]1(C)C[C@@H](O[Si](C)(C)C(C)(C)C)CC2(C)C
InChIInChI=1S/C19H36O4Si/c1-16(2,3)24(8,9)22-14-12-17(4,5)19(11-10-15(20)21-7)18(6,13-14)23-19/h14H,10-13H2,1-9H3/t14-,18+,19-/m0/s1
InChIKeyPHRWLBLABWKANK-KYNGSXCRSA-N
MW356.58 g/mol
LogP4.68
Rot. Bonds5

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

methyl 3-[(1S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]propanoate (PubChem CID 72697219) has the molecular formula C19H36O4Si and a molecular weight of 356.58 g/mol. Its IUPAC name is methyl 3-[(1S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(1S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]propanoate
PubChem CID72697219
Molecular FormulaC19H36O4Si
Molecular Weight356.58 g/mol
Exact Mass356.24
IUPAC Namemethyl 3-[(1S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]propanoate
SMILESCOC(=O)CC[C@@]12O[C@]1(C)C[C@@H](O[Si](C)(C)C(C)(C)C)CC2(C)C
InChIInChI=1S/C19H36O4Si/c1-16(2,3)24(8,9)22-14-12-17(4,5)19(11-10-15(20)21-7)18(6,13-14)23-19/h14H,10-13H2,1-9H3/t14-,18+,19-/m0/s1
InChIKeyPHRWLBLABWKANK-KYNGSXCRSA-N
XLogP4.68
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.58
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze methyl 3-[(1S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]propanoate?
The IUPAC name of methyl 3-[(1S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]propanoate (CID 72697219) is methyl 3-[(1S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]propanoate.
What is the SMILES notation for methyl 3-[(1S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]propanoate?
The canonical SMILES for methyl 3-[(1S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]propanoate is COC(=O)CC[C@@]12O[C@]1(C)C[C@@H](O[Si](C)(C)C(C)(C)C)CC2(C)C.
What is the InChIKey of methyl 3-[(1S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]propanoate?
The InChIKey is PHRWLBLABWKANK-KYNGSXCRSA-N. The full InChI is InChI=1S/C19H36O4Si/c1-16(2,3)24(8,9)22-14-12-17(4,5)19(11-10-15(20)21-7)18(6,13-14)23-19/h14H,10-13H2,1-9H3/t14-,18+,19-/m0/s1.
What are the key properties of methyl 3-[(1S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]propanoate?
methyl 3-[(1S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]propanoate has a molecular weight of 356.58 g/mol, XLogP of 4.68, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]propanoate is sourced from PubChem (CID 72697219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).