[(E,1S)-1-[(2R,3S,4R,4aR,6S,8aS)-6-ethyl-3,4-dimethyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]-3-iodoprop-2-enoxy]-tert-butyl-dimethylsilane

C21H39IO3Si — CID 58351180

IUPAC[(E,1S)-1-[(2R,3S,4R,4aR,6S,8aS)-6-ethyl-3,4-dimethyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]-3-iodoprop-2-enoxy]-tert-butyl-dimethylsilane
SMILESCC[C@H]1CC[C@@H]2O[C@@H]([C@H](/C=C/I)O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@@H](C)[C@H]2O1
InChIInChI=1S/C21H39IO3Si/c1-9-16-10-11-17-19(23-16)14(2)15(3)20(24-17)18(12-13-22)25-26(7,8)21(4,5)6/h12-20H,9-11H2,1-8H3/b13-12+/t14-,15+,16+,17+,18+,19-,20-/m1/s1
InChIKeyIQEPBZOELXLCPK-WJVQGLONSA-N
MW494.53 g/mol
LogP6.32
Rot. Bonds5

About [(E,1S)-1-[(2R,3S,4R,4aR,6S,8aS)-6-ethyl-3,4-dimethyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]-3-iodoprop-2-enoxy]-tert-butyl-dimethylsilane

[(E,1S)-1-[(2R,3S,4R,4aR,6S,8aS)-6-ethyl-3,4-dimethyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]-3-iodoprop-2-enoxy]-tert-butyl-dimethylsilane (PubChem CID 58351180) has the molecular formula C21H39IO3Si and a molecular weight of 494.53 g/mol. Its IUPAC name is [(E,1S)-1-[(2R,3S,4R,4aR,6S,8aS)-6-ethyl-3,4-dimethyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]-3-iodoprop-2-enoxy]-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(E,1S)-1-[(2R,3S,4R,4aR,6S,8aS)-6-ethyl-3,4-dimethyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]-3-iodoprop-2-enoxy]-tert-butyl-dimethylsilane
PubChem CID58351180
Molecular FormulaC21H39IO3Si
Molecular Weight494.53 g/mol
Exact Mass494.17
IUPAC Name[(E,1S)-1-[(2R,3S,4R,4aR,6S,8aS)-6-ethyl-3,4-dimethyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]-3-iodoprop-2-enoxy]-tert-butyl-dimethylsilane
SMILESCC[C@H]1CC[C@@H]2O[C@@H]([C@H](/C=C/I)O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@@H](C)[C@H]2O1
InChIInChI=1S/C21H39IO3Si/c1-9-16-10-11-17-19(23-16)14(2)15(3)20(24-17)18(12-13-22)25-26(7,8)21(4,5)6/h12-20H,9-11H2,1-8H3/b13-12+/t14-,15+,16+,17+,18+,19-,20-/m1/s1
InChIKeyIQEPBZOELXLCPK-WJVQGLONSA-N
XLogP6.32
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.53
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(E,1S)-1-[(2R,3S,4R,4aR,6S,8aS)-6-ethyl-3,4-dimethyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]-3-iodoprop-2-enoxy]-tert-butyl-dimethylsilane with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(E,1S)-1-[(2R,3S,4R,4aR,6S,8aS)-6-ethyl-3,4-dimethyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]-3-iodoprop-2-enoxy]-tert-butyl-dimethylsilane?
The IUPAC name of [(E,1S)-1-[(2R,3S,4R,4aR,6S,8aS)-6-ethyl-3,4-dimethyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]-3-iodoprop-2-enoxy]-tert-butyl-dimethylsilane (CID 58351180) is [(E,1S)-1-[(2R,3S,4R,4aR,6S,8aS)-6-ethyl-3,4-dimethyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]-3-iodoprop-2-enoxy]-tert-butyl-dimethylsilane.
What is the SMILES notation for [(E,1S)-1-[(2R,3S,4R,4aR,6S,8aS)-6-ethyl-3,4-dimethyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]-3-iodoprop-2-enoxy]-tert-butyl-dimethylsilane?
The canonical SMILES for [(E,1S)-1-[(2R,3S,4R,4aR,6S,8aS)-6-ethyl-3,4-dimethyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]-3-iodoprop-2-enoxy]-tert-butyl-dimethylsilane is CC[C@H]1CC[C@@H]2O[C@@H]([C@H](/C=C/I)O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@@H](C)[C@H]2O1.
What is the InChIKey of [(E,1S)-1-[(2R,3S,4R,4aR,6S,8aS)-6-ethyl-3,4-dimethyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]-3-iodoprop-2-enoxy]-tert-butyl-dimethylsilane?
The InChIKey is IQEPBZOELXLCPK-WJVQGLONSA-N. The full InChI is InChI=1S/C21H39IO3Si/c1-9-16-10-11-17-19(23-16)14(2)15(3)20(24-17)18(12-13-22)25-26(7,8)21(4,5)6/h12-20H,9-11H2,1-8H3/b13-12+/t14-,15+,16+,17+,18+,19-,20-/m1/s1.
What are the key properties of [(E,1S)-1-[(2R,3S,4R,4aR,6S,8aS)-6-ethyl-3,4-dimethyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]-3-iodoprop-2-enoxy]-tert-butyl-dimethylsilane?
[(E,1S)-1-[(2R,3S,4R,4aR,6S,8aS)-6-ethyl-3,4-dimethyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]-3-iodoprop-2-enoxy]-tert-butyl-dimethylsilane has a molecular weight of 494.53 g/mol, XLogP of 6.32, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,1S)-1-[(2R,3S,4R,4aR,6S,8aS)-6-ethyl-3,4-dimethyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]-3-iodoprop-2-enoxy]-tert-butyl-dimethylsilane is sourced from PubChem (CID 58351180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).