(E,3R,4R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1-[(2R,6R)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]-8-trimethylsilyloct-1-en-7-yne-3,4-diol

C26H48O5Si2 — CID 66524636

IUPAC(E,3R,4R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1-[(2R,6R)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]-8-trimethylsilyloct-1-en-7-yne-3,4-diol
SMILESCC(C)O[C@H]1C=CC[C@H](/C=C/[C@@](C)(O)[C@H](O)C[C@H](C#C[Si](C)(C)C)O[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C26H48O5Si2/c1-20(2)29-24-14-12-13-21(30-24)15-17-26(6,28)23(27)19-22(16-18-32(7,8)9)31-33(10,11)25(3,4)5/h12,14-15,17,20-24,27-28H,13,19H2,1-11H3/b17-15+/t21-,22+,23-,24-,26-/m1/s1
InChIKeyOWICHKHXXXGBEN-AGLAATBJSA-N
MW496.84 g/mol
LogP5.41
Rot. Bonds9

About (E,3R,4R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1-[(2R,6R)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]-8-trimethylsilyloct-1-en-7-yne-3,4-diol

(E,3R,4R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1-[(2R,6R)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]-8-trimethylsilyloct-1-en-7-yne-3,4-diol (PubChem CID 66524636) has the molecular formula C26H48O5Si2 and a molecular weight of 496.84 g/mol. Its IUPAC name is (E,3R,4R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1-[(2R,6R)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]-8-trimethylsilyloct-1-en-7-yne-3,4-diol.

Molecular Properties

Compound Name(E,3R,4R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1-[(2R,6R)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]-8-trimethylsilyloct-1-en-7-yne-3,4-diol
PubChem CID66524636
Molecular FormulaC26H48O5Si2
Molecular Weight496.84 g/mol
Exact Mass496.30
IUPAC Name(E,3R,4R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1-[(2R,6R)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]-8-trimethylsilyloct-1-en-7-yne-3,4-diol
SMILESCC(C)O[C@H]1C=CC[C@H](/C=C/[C@@](C)(O)[C@H](O)C[C@H](C#C[Si](C)(C)C)O[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C26H48O5Si2/c1-20(2)29-24-14-12-13-21(30-24)15-17-26(6,28)23(27)19-22(16-18-32(7,8)9)31-33(10,11)25(3,4)5/h12,14-15,17,20-24,27-28H,13,19H2,1-11H3/b17-15+/t21-,22+,23-,24-,26-/m1/s1
InChIKeyOWICHKHXXXGBEN-AGLAATBJSA-N
XLogP5.41
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.84
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E,3R,4R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1-[(2R,6R)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]-8-trimethylsilyloct-1-en-7-yne-3,4-diol?
The IUPAC name of (E,3R,4R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1-[(2R,6R)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]-8-trimethylsilyloct-1-en-7-yne-3,4-diol (CID 66524636) is (E,3R,4R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1-[(2R,6R)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]-8-trimethylsilyloct-1-en-7-yne-3,4-diol.
What is the SMILES notation for (E,3R,4R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1-[(2R,6R)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]-8-trimethylsilyloct-1-en-7-yne-3,4-diol?
The canonical SMILES for (E,3R,4R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1-[(2R,6R)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]-8-trimethylsilyloct-1-en-7-yne-3,4-diol is CC(C)O[C@H]1C=CC[C@H](/C=C/[C@@](C)(O)[C@H](O)C[C@H](C#C[Si](C)(C)C)O[Si](C)(C)C(C)(C)C)O1.
What is the InChIKey of (E,3R,4R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1-[(2R,6R)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]-8-trimethylsilyloct-1-en-7-yne-3,4-diol?
The InChIKey is OWICHKHXXXGBEN-AGLAATBJSA-N. The full InChI is InChI=1S/C26H48O5Si2/c1-20(2)29-24-14-12-13-21(30-24)15-17-26(6,28)23(27)19-22(16-18-32(7,8)9)31-33(10,11)25(3,4)5/h12,14-15,17,20-24,27-28H,13,19H2,1-11H3/b17-15+/t21-,22+,23-,24-,26-/m1/s1.
What are the key properties of (E,3R,4R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1-[(2R,6R)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]-8-trimethylsilyloct-1-en-7-yne-3,4-diol?
(E,3R,4R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1-[(2R,6R)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]-8-trimethylsilyloct-1-en-7-yne-3,4-diol has a molecular weight of 496.84 g/mol, XLogP of 5.41, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3R,4R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1-[(2R,6R)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]-8-trimethylsilyloct-1-en-7-yne-3,4-diol is sourced from PubChem (CID 66524636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).