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

C18H30O6Si — CID 91102862

IUPAC[(1R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(3-hydroxypropylidene)-7-oxo-6-oxabicyclo[3.2.1]octan-1-yl] acetate
SMILESCC(=O)O[C@@]12C[C@@H](OC1=O)C(=CCCO)[C@H](O[Si](C)(C)C(C)(C)C)C2
InChIInChI=1S/C18H30O6Si/c1-12(20)23-18-10-14(22-16(18)21)13(8-7-9-19)15(11-18)24-25(5,6)17(2,3)4/h8,14-15,19H,7,9-11H2,1-6H3/t14-,15-,18-/m1/s1
InChIKeyRBZRNXFXCIQWPT-IIDMSEBBSA-N
MW370.52 g/mol
LogP2.71
Rot. Bonds5

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

[(1R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(3-hydroxypropylidene)-7-oxo-6-oxabicyclo[3.2.1]octan-1-yl] acetate (PubChem CID 91102862) has the molecular formula C18H30O6Si and a molecular weight of 370.52 g/mol. Its IUPAC name is [(1R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(3-hydroxypropylidene)-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-hydroxypropylidene)-7-oxo-6-oxabicyclo[3.2.1]octan-1-yl] acetate
PubChem CID91102862
Molecular FormulaC18H30O6Si
Molecular Weight370.52 g/mol
Exact Mass370.18
IUPAC Name[(1R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(3-hydroxypropylidene)-7-oxo-6-oxabicyclo[3.2.1]octan-1-yl] acetate
SMILESCC(=O)O[C@@]12C[C@@H](OC1=O)C(=CCCO)[C@H](O[Si](C)(C)C(C)(C)C)C2
InChIInChI=1S/C18H30O6Si/c1-12(20)23-18-10-14(22-16(18)21)13(8-7-9-19)15(11-18)24-25(5,6)17(2,3)4/h8,14-15,19H,7,9-11H2,1-6H3/t14-,15-,18-/m1/s1
InChIKeyRBZRNXFXCIQWPT-IIDMSEBBSA-N
XLogP2.71
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.52
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(3-hydroxypropylidene)-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-hydroxypropylidene)-7-oxo-6-oxabicyclo[3.2.1]octan-1-yl] acetate (CID 91102862) is [(1R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(3-hydroxypropylidene)-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-hydroxypropylidene)-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-hydroxypropylidene)-7-oxo-6-oxabicyclo[3.2.1]octan-1-yl] acetate is CC(=O)O[C@@]12C[C@@H](OC1=O)C(=CCCO)[C@H](O[Si](C)(C)C(C)(C)C)C2.
What is the InChIKey of [(1R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(3-hydroxypropylidene)-7-oxo-6-oxabicyclo[3.2.1]octan-1-yl] acetate?
The InChIKey is RBZRNXFXCIQWPT-IIDMSEBBSA-N. The full InChI is InChI=1S/C18H30O6Si/c1-12(20)23-18-10-14(22-16(18)21)13(8-7-9-19)15(11-18)24-25(5,6)17(2,3)4/h8,14-15,19H,7,9-11H2,1-6H3/t14-,15-,18-/m1/s1.
What are the key properties of [(1R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(3-hydroxypropylidene)-7-oxo-6-oxabicyclo[3.2.1]octan-1-yl] acetate?
[(1R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(3-hydroxypropylidene)-7-oxo-6-oxabicyclo[3.2.1]octan-1-yl] acetate has a molecular weight of 370.52 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(3-hydroxypropylidene)-7-oxo-6-oxabicyclo[3.2.1]octan-1-yl] acetate is sourced from PubChem (CID 91102862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).