tert-butyl-[(E)-3-iodo-1-[6-(methoxymethyl)-3,4-dimethyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]prop-2-enoxy]-dimethylsilane

C21H39IO4Si — CID 58351201

IUPACtert-butyl-[(E)-3-iodo-1-[6-(methoxymethyl)-3,4-dimethyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]prop-2-enoxy]-dimethylsilane
SMILESCOCC1CCC2OC(C(/C=C/I)O[Si](C)(C)C(C)(C)C)C(C)C(C)C2O1
InChIInChI=1S/C21H39IO4Si/c1-14-15(2)20(18(11-12-22)26-27(7,8)21(3,4)5)25-17-10-9-16(13-23-6)24-19(14)17/h11-12,14-20H,9-10,13H2,1-8H3/b12-11+
InChIKeyGZBSYAXGGHGXNM-VAWYXSNFSA-N
MW510.53 g/mol
LogP5.56
Rot. Bonds6

About tert-butyl-[(E)-3-iodo-1-[6-(methoxymethyl)-3,4-dimethyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]prop-2-enoxy]-dimethylsilane

tert-butyl-[(E)-3-iodo-1-[6-(methoxymethyl)-3,4-dimethyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]prop-2-enoxy]-dimethylsilane (PubChem CID 58351201) has the molecular formula C21H39IO4Si and a molecular weight of 510.53 g/mol. Its IUPAC name is tert-butyl-[(E)-3-iodo-1-[6-(methoxymethyl)-3,4-dimethyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]prop-2-enoxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[(E)-3-iodo-1-[6-(methoxymethyl)-3,4-dimethyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]prop-2-enoxy]-dimethylsilane
PubChem CID58351201
Molecular FormulaC21H39IO4Si
Molecular Weight510.53 g/mol
Exact Mass510.17
IUPAC Nametert-butyl-[(E)-3-iodo-1-[6-(methoxymethyl)-3,4-dimethyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]prop-2-enoxy]-dimethylsilane
SMILESCOCC1CCC2OC(C(/C=C/I)O[Si](C)(C)C(C)(C)C)C(C)C(C)C2O1
InChIInChI=1S/C21H39IO4Si/c1-14-15(2)20(18(11-12-22)26-27(7,8)21(3,4)5)25-17-10-9-16(13-23-6)24-19(14)17/h11-12,14-20H,9-10,13H2,1-8H3/b12-11+
InChIKeyGZBSYAXGGHGXNM-VAWYXSNFSA-N
XLogP5.56
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.53
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(E)-3-iodo-1-[6-(methoxymethyl)-3,4-dimethyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]prop-2-enoxy]-dimethylsilane?
The IUPAC name of tert-butyl-[(E)-3-iodo-1-[6-(methoxymethyl)-3,4-dimethyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]prop-2-enoxy]-dimethylsilane (CID 58351201) is tert-butyl-[(E)-3-iodo-1-[6-(methoxymethyl)-3,4-dimethyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]prop-2-enoxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[(E)-3-iodo-1-[6-(methoxymethyl)-3,4-dimethyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]prop-2-enoxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[(E)-3-iodo-1-[6-(methoxymethyl)-3,4-dimethyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]prop-2-enoxy]-dimethylsilane is COCC1CCC2OC(C(/C=C/I)O[Si](C)(C)C(C)(C)C)C(C)C(C)C2O1.
What is the InChIKey of tert-butyl-[(E)-3-iodo-1-[6-(methoxymethyl)-3,4-dimethyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]prop-2-enoxy]-dimethylsilane?
The InChIKey is GZBSYAXGGHGXNM-VAWYXSNFSA-N. The full InChI is InChI=1S/C21H39IO4Si/c1-14-15(2)20(18(11-12-22)26-27(7,8)21(3,4)5)25-17-10-9-16(13-23-6)24-19(14)17/h11-12,14-20H,9-10,13H2,1-8H3/b12-11+.
What are the key properties of tert-butyl-[(E)-3-iodo-1-[6-(methoxymethyl)-3,4-dimethyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]prop-2-enoxy]-dimethylsilane?
tert-butyl-[(E)-3-iodo-1-[6-(methoxymethyl)-3,4-dimethyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]prop-2-enoxy]-dimethylsilane has a molecular weight of 510.53 g/mol, XLogP of 5.56, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(E)-3-iodo-1-[6-(methoxymethyl)-3,4-dimethyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]prop-2-enoxy]-dimethylsilane is sourced from PubChem (CID 58351201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).