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

C26H51IO4Si2 — CID 158663218

IUPAC[(E,1S)-1-[(2R,3S,4S,4aR,6S,8aS)-3-[tert-butyl(dimethyl)silyl]oxy-6-ethyl-4-methyl-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](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@H]2O1
InChIInChI=1S/C26H51IO4Si2/c1-13-19-14-15-20-22(28-19)18(2)23(31-33(11,12)26(6,7)8)24(29-20)21(16-17-27)30-32(9,10)25(3,4)5/h16-24H,13-15H2,1-12H3/b17-16+/t18-,19-,20-,21-,22+,23-,24-/m0/s1
InChIKeyWAQQMTBPNMSXLE-LPKVBHDZSA-N
MW610.77 g/mol
LogP8.08
Rot. Bonds7

About [(E,1S)-1-[(2R,3S,4S,4aR,6S,8aS)-3-[tert-butyl(dimethyl)silyl]oxy-6-ethyl-4-methyl-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,4S,4aR,6S,8aS)-3-[tert-butyl(dimethyl)silyl]oxy-6-ethyl-4-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]-3-iodoprop-2-enoxy]-tert-butyl-dimethylsilane (PubChem CID 158663218) has the molecular formula C26H51IO4Si2 and a molecular weight of 610.77 g/mol. Its IUPAC name is [(E,1S)-1-[(2R,3S,4S,4aR,6S,8aS)-3-[tert-butyl(dimethyl)silyl]oxy-6-ethyl-4-methyl-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,4S,4aR,6S,8aS)-3-[tert-butyl(dimethyl)silyl]oxy-6-ethyl-4-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]-3-iodoprop-2-enoxy]-tert-butyl-dimethylsilane
PubChem CID158663218
Molecular FormulaC26H51IO4Si2
Molecular Weight610.77 g/mol
Exact Mass610.24
IUPAC Name[(E,1S)-1-[(2R,3S,4S,4aR,6S,8aS)-3-[tert-butyl(dimethyl)silyl]oxy-6-ethyl-4-methyl-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](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@H]2O1
InChIInChI=1S/C26H51IO4Si2/c1-13-19-14-15-20-22(28-19)18(2)23(31-33(11,12)26(6,7)8)24(29-20)21(16-17-27)30-32(9,10)25(3,4)5/h16-24H,13-15H2,1-12H3/b17-16+/t18-,19-,20-,21-,22+,23-,24-/m0/s1
InChIKeyWAQQMTBPNMSXLE-LPKVBHDZSA-N
XLogP8.08
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.77
LogP ≤ 58.08
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'}

Analyze [(E,1S)-1-[(2R,3S,4S,4aR,6S,8aS)-3-[tert-butyl(dimethyl)silyl]oxy-6-ethyl-4-methyl-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,4S,4aR,6S,8aS)-3-[tert-butyl(dimethyl)silyl]oxy-6-ethyl-4-methyl-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,4S,4aR,6S,8aS)-3-[tert-butyl(dimethyl)silyl]oxy-6-ethyl-4-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]-3-iodoprop-2-enoxy]-tert-butyl-dimethylsilane (CID 158663218) is [(E,1S)-1-[(2R,3S,4S,4aR,6S,8aS)-3-[tert-butyl(dimethyl)silyl]oxy-6-ethyl-4-methyl-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,4S,4aR,6S,8aS)-3-[tert-butyl(dimethyl)silyl]oxy-6-ethyl-4-methyl-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,4S,4aR,6S,8aS)-3-[tert-butyl(dimethyl)silyl]oxy-6-ethyl-4-methyl-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](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@H]2O1.
What is the InChIKey of [(E,1S)-1-[(2R,3S,4S,4aR,6S,8aS)-3-[tert-butyl(dimethyl)silyl]oxy-6-ethyl-4-methyl-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 WAQQMTBPNMSXLE-LPKVBHDZSA-N. The full InChI is InChI=1S/C26H51IO4Si2/c1-13-19-14-15-20-22(28-19)18(2)23(31-33(11,12)26(6,7)8)24(29-20)21(16-17-27)30-32(9,10)25(3,4)5/h16-24H,13-15H2,1-12H3/b17-16+/t18-,19-,20-,21-,22+,23-,24-/m0/s1.
What are the key properties of [(E,1S)-1-[(2R,3S,4S,4aR,6S,8aS)-3-[tert-butyl(dimethyl)silyl]oxy-6-ethyl-4-methyl-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,4S,4aR,6S,8aS)-3-[tert-butyl(dimethyl)silyl]oxy-6-ethyl-4-methyl-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 610.77 g/mol, XLogP of 8.08, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,1S)-1-[(2R,3S,4S,4aR,6S,8aS)-3-[tert-butyl(dimethyl)silyl]oxy-6-ethyl-4-methyl-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 158663218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).