[(1R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[3-(methoxymethoxy)propyl]-7-oxo-6-oxabicyclo[3.2.1]octan-1-yl] acetate

C20H36O7Si — CID 58774273

IUPAC[(1R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[3-(methoxymethoxy)propyl]-7-oxo-6-oxabicyclo[3.2.1]octan-1-yl] acetate
SMILESCOCOCCCC1[C@H]2C[C@@](OC(C)=O)(C[C@H]1O[Si](C)(C)C(C)(C)C)C(=O)O2
InChIInChI=1S/C20H36O7Si/c1-14(21)26-20-11-16(25-18(20)22)15(9-8-10-24-13-23-5)17(12-20)27-28(6,7)19(2,3)4/h15-17H,8-13H2,1-7H3/t15?,16-,17-,20-/m1/s1
InChIKeyQERKPNANLMBLAA-RXKHTKJTSA-N
MW416.59 g/mol
LogP3.41
Rot. Bonds9

About [(1R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[3-(methoxymethoxy)propyl]-7-oxo-6-oxabicyclo[3.2.1]octan-1-yl] acetate

[(1R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[3-(methoxymethoxy)propyl]-7-oxo-6-oxabicyclo[3.2.1]octan-1-yl] acetate (PubChem CID 58774273) has the molecular formula C20H36O7Si and a molecular weight of 416.59 g/mol. Its IUPAC name is [(1R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[3-(methoxymethoxy)propyl]-7-oxo-6-oxabicyclo[3.2.1]octan-1-yl] acetate.

Molecular Properties

Compound Name[(1R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[3-(methoxymethoxy)propyl]-7-oxo-6-oxabicyclo[3.2.1]octan-1-yl] acetate
PubChem CID58774273
Molecular FormulaC20H36O7Si
Molecular Weight416.59 g/mol
Exact Mass416.22
IUPAC Name[(1R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[3-(methoxymethoxy)propyl]-7-oxo-6-oxabicyclo[3.2.1]octan-1-yl] acetate
SMILESCOCOCCCC1[C@H]2C[C@@](OC(C)=O)(C[C@H]1O[Si](C)(C)C(C)(C)C)C(=O)O2
InChIInChI=1S/C20H36O7Si/c1-14(21)26-20-11-16(25-18(20)22)15(9-8-10-24-13-23-5)17(12-20)27-28(6,7)19(2,3)4/h15-17H,8-13H2,1-7H3/t15?,16-,17-,20-/m1/s1
InChIKeyQERKPNANLMBLAA-RXKHTKJTSA-N
XLogP3.41
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.59
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [(1R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[3-(methoxymethoxy)propyl]-7-oxo-6-oxabicyclo[3.2.1]octan-1-yl] acetate 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 [(1R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[3-(methoxymethoxy)propyl]-7-oxo-6-oxabicyclo[3.2.1]octan-1-yl] acetate?
The IUPAC name of [(1R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[3-(methoxymethoxy)propyl]-7-oxo-6-oxabicyclo[3.2.1]octan-1-yl] acetate (CID 58774273) is [(1R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[3-(methoxymethoxy)propyl]-7-oxo-6-oxabicyclo[3.2.1]octan-1-yl] acetate.
What is the SMILES notation for [(1R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[3-(methoxymethoxy)propyl]-7-oxo-6-oxabicyclo[3.2.1]octan-1-yl] acetate?
The canonical SMILES for [(1R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[3-(methoxymethoxy)propyl]-7-oxo-6-oxabicyclo[3.2.1]octan-1-yl] acetate is COCOCCCC1[C@H]2C[C@@](OC(C)=O)(C[C@H]1O[Si](C)(C)C(C)(C)C)C(=O)O2.
What is the InChIKey of [(1R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[3-(methoxymethoxy)propyl]-7-oxo-6-oxabicyclo[3.2.1]octan-1-yl] acetate?
The InChIKey is QERKPNANLMBLAA-RXKHTKJTSA-N. The full InChI is InChI=1S/C20H36O7Si/c1-14(21)26-20-11-16(25-18(20)22)15(9-8-10-24-13-23-5)17(12-20)27-28(6,7)19(2,3)4/h15-17H,8-13H2,1-7H3/t15?,16-,17-,20-/m1/s1.
What are the key properties of [(1R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[3-(methoxymethoxy)propyl]-7-oxo-6-oxabicyclo[3.2.1]octan-1-yl] acetate?
[(1R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[3-(methoxymethoxy)propyl]-7-oxo-6-oxabicyclo[3.2.1]octan-1-yl] acetate has a molecular weight of 416.59 g/mol, XLogP of 3.41, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[3-(methoxymethoxy)propyl]-7-oxo-6-oxabicyclo[3.2.1]octan-1-yl] acetate is sourced from PubChem (CID 58774273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).