[(1S,2R)-1-[tert-butyl(dimethyl)silyl]oxy-1-(5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl)hex-5-en-2-yl] acetate

C21H38O5Si — CID 177463711

IUPAC[(1S,2R)-1-[tert-butyl(dimethyl)silyl]oxy-1-(5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl)hex-5-en-2-yl] acetate
SMILESC=CCC[C@@H](OC(C)=O)[C@H](O[Si](C)(C)C(C)(C)C)C1OC(C)(C)OC1C=C
InChIInChI=1S/C21H38O5Si/c1-11-13-14-17(23-15(3)22)19(26-27(9,10)20(4,5)6)18-16(12-2)24-21(7,8)25-18/h11-12,16-19H,1-2,13-14H2,3-10H3/t16?,17-,18?,19+/m1/s1
InChIKeyQKNBOXQLGLVDAL-CHPDAQJUSA-N
MW398.62 g/mol
LogP4.98
Rot. Bonds9

About [(1S,2R)-1-[tert-butyl(dimethyl)silyl]oxy-1-(5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl)hex-5-en-2-yl] acetate

[(1S,2R)-1-[tert-butyl(dimethyl)silyl]oxy-1-(5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl)hex-5-en-2-yl] acetate (PubChem CID 177463711) has the molecular formula C21H38O5Si and a molecular weight of 398.62 g/mol. Its IUPAC name is [(1S,2R)-1-[tert-butyl(dimethyl)silyl]oxy-1-(5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl)hex-5-en-2-yl] acetate.

Molecular Properties

Compound Name[(1S,2R)-1-[tert-butyl(dimethyl)silyl]oxy-1-(5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl)hex-5-en-2-yl] acetate
PubChem CID177463711
Molecular FormulaC21H38O5Si
Molecular Weight398.62 g/mol
Exact Mass398.25
IUPAC Name[(1S,2R)-1-[tert-butyl(dimethyl)silyl]oxy-1-(5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl)hex-5-en-2-yl] acetate
SMILESC=CCC[C@@H](OC(C)=O)[C@H](O[Si](C)(C)C(C)(C)C)C1OC(C)(C)OC1C=C
InChIInChI=1S/C21H38O5Si/c1-11-13-14-17(23-15(3)22)19(26-27(9,10)20(4,5)6)18-16(12-2)24-21(7,8)25-18/h11-12,16-19H,1-2,13-14H2,3-10H3/t16?,17-,18?,19+/m1/s1
InChIKeyQKNBOXQLGLVDAL-CHPDAQJUSA-N
XLogP4.98
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.62
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 [(1S,2R)-1-[tert-butyl(dimethyl)silyl]oxy-1-(5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl)hex-5-en-2-yl] acetate?
The IUPAC name of [(1S,2R)-1-[tert-butyl(dimethyl)silyl]oxy-1-(5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl)hex-5-en-2-yl] acetate (CID 177463711) is [(1S,2R)-1-[tert-butyl(dimethyl)silyl]oxy-1-(5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl)hex-5-en-2-yl] acetate.
What is the SMILES notation for [(1S,2R)-1-[tert-butyl(dimethyl)silyl]oxy-1-(5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl)hex-5-en-2-yl] acetate?
The canonical SMILES for [(1S,2R)-1-[tert-butyl(dimethyl)silyl]oxy-1-(5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl)hex-5-en-2-yl] acetate is C=CCC[C@@H](OC(C)=O)[C@H](O[Si](C)(C)C(C)(C)C)C1OC(C)(C)OC1C=C.
What is the InChIKey of [(1S,2R)-1-[tert-butyl(dimethyl)silyl]oxy-1-(5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl)hex-5-en-2-yl] acetate?
The InChIKey is QKNBOXQLGLVDAL-CHPDAQJUSA-N. The full InChI is InChI=1S/C21H38O5Si/c1-11-13-14-17(23-15(3)22)19(26-27(9,10)20(4,5)6)18-16(12-2)24-21(7,8)25-18/h11-12,16-19H,1-2,13-14H2,3-10H3/t16?,17-,18?,19+/m1/s1.
What are the key properties of [(1S,2R)-1-[tert-butyl(dimethyl)silyl]oxy-1-(5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl)hex-5-en-2-yl] acetate?
[(1S,2R)-1-[tert-butyl(dimethyl)silyl]oxy-1-(5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl)hex-5-en-2-yl] acetate has a molecular weight of 398.62 g/mol, XLogP of 4.98, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R)-1-[tert-butyl(dimethyl)silyl]oxy-1-(5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl)hex-5-en-2-yl] acetate is sourced from PubChem (CID 177463711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).