[(2E)-2-[(2S,3S,5S,6R)-2-[1-(benzenesulfonyl)-2-methylpropan-2-yl]-2-methoxy-3,5-bis(triethylsilyloxy)-6-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]oxan-4-ylidene]ethoxy]-triethylsilane

C43H80O9SSi3 — CID 11491406

IUPAC[(2E)-2-[(2S,3S,5S,6R)-2-[1-(benzenesulfonyl)-2-methylpropan-2-yl]-2-methoxy-3,5-bis(triethylsilyloxy)-6-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]oxan-4-ylidene]ethoxy]-triethylsilane
SMILESCC[Si](CC)(CC)OC/C=C1\[C@H](O[Si](CC)(CC)CC)[C@@H](C[C@H]2OC(C)(C)O[C@@H]2C)O[C@@](OC)(C(C)(C)CS(=O)(=O)c2ccccc2)[C@H]1O[Si](CC)(CC)CC
InChIInChI=1S/C43H80O9SSi3/c1-16-54(17-2,18-3)47-31-30-36-39(51-55(19-4,20-5)21-6)38(32-37-34(10)48-42(13,14)49-37)50-43(46-15,40(36)52-56(22-7,23-8)24-9)41(11,12)33-53(44,45)35-28-26-25-27-29-35/h25-30,34,37-40H,16-24,31-33H2,1-15H3/b36-30+/t34-,37-,38-,39+,40+,43-/m1/s1
InChIKeyFHASLOCQAVNMFE-BJHVPGHCSA-N
MW857.43 g/mol
LogP10.89
Rot. Bonds23

About [(2E)-2-[(2S,3S,5S,6R)-2-[1-(benzenesulfonyl)-2-methylpropan-2-yl]-2-methoxy-3,5-bis(triethylsilyloxy)-6-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]oxan-4-ylidene]ethoxy]-triethylsilane

[(2E)-2-[(2S,3S,5S,6R)-2-[1-(benzenesulfonyl)-2-methylpropan-2-yl]-2-methoxy-3,5-bis(triethylsilyloxy)-6-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]oxan-4-ylidene]ethoxy]-triethylsilane (PubChem CID 11491406) has the molecular formula C43H80O9SSi3 and a molecular weight of 857.43 g/mol. Its IUPAC name is [(2E)-2-[(2S,3S,5S,6R)-2-[1-(benzenesulfonyl)-2-methylpropan-2-yl]-2-methoxy-3,5-bis(triethylsilyloxy)-6-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]oxan-4-ylidene]ethoxy]-triethylsilane.

Molecular Properties

Compound Name[(2E)-2-[(2S,3S,5S,6R)-2-[1-(benzenesulfonyl)-2-methylpropan-2-yl]-2-methoxy-3,5-bis(triethylsilyloxy)-6-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]oxan-4-ylidene]ethoxy]-triethylsilane
PubChem CID11491406
Molecular FormulaC43H80O9SSi3
Molecular Weight857.43 g/mol
Exact Mass856.48
IUPAC Name[(2E)-2-[(2S,3S,5S,6R)-2-[1-(benzenesulfonyl)-2-methylpropan-2-yl]-2-methoxy-3,5-bis(triethylsilyloxy)-6-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]oxan-4-ylidene]ethoxy]-triethylsilane
SMILESCC[Si](CC)(CC)OC/C=C1\[C@H](O[Si](CC)(CC)CC)[C@@H](C[C@H]2OC(C)(C)O[C@@H]2C)O[C@@](OC)(C(C)(C)CS(=O)(=O)c2ccccc2)[C@H]1O[Si](CC)(CC)CC
InChIInChI=1S/C43H80O9SSi3/c1-16-54(17-2,18-3)47-31-30-36-39(51-55(19-4,20-5)21-6)38(32-37-34(10)48-42(13,14)49-37)50-43(46-15,40(36)52-56(22-7,23-8)24-9)41(11,12)33-53(44,45)35-28-26-25-27-29-35/h25-30,34,37-40H,16-24,31-33H2,1-15H3/b36-30+/t34-,37-,38-,39+,40+,43-/m1/s1
InChIKeyFHASLOCQAVNMFE-BJHVPGHCSA-N
XLogP10.89
TPSA98.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds23
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500857.43
LogP ≤ 510.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 [(2E)-2-[(2S,3S,5S,6R)-2-[1-(benzenesulfonyl)-2-methylpropan-2-yl]-2-methoxy-3,5-bis(triethylsilyloxy)-6-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]oxan-4-ylidene]ethoxy]-triethylsilane?
The IUPAC name of [(2E)-2-[(2S,3S,5S,6R)-2-[1-(benzenesulfonyl)-2-methylpropan-2-yl]-2-methoxy-3,5-bis(triethylsilyloxy)-6-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]oxan-4-ylidene]ethoxy]-triethylsilane (CID 11491406) is [(2E)-2-[(2S,3S,5S,6R)-2-[1-(benzenesulfonyl)-2-methylpropan-2-yl]-2-methoxy-3,5-bis(triethylsilyloxy)-6-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]oxan-4-ylidene]ethoxy]-triethylsilane.
What is the SMILES notation for [(2E)-2-[(2S,3S,5S,6R)-2-[1-(benzenesulfonyl)-2-methylpropan-2-yl]-2-methoxy-3,5-bis(triethylsilyloxy)-6-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]oxan-4-ylidene]ethoxy]-triethylsilane?
The canonical SMILES for [(2E)-2-[(2S,3S,5S,6R)-2-[1-(benzenesulfonyl)-2-methylpropan-2-yl]-2-methoxy-3,5-bis(triethylsilyloxy)-6-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]oxan-4-ylidene]ethoxy]-triethylsilane is CC[Si](CC)(CC)OC/C=C1\[C@H](O[Si](CC)(CC)CC)[C@@H](C[C@H]2OC(C)(C)O[C@@H]2C)O[C@@](OC)(C(C)(C)CS(=O)(=O)c2ccccc2)[C@H]1O[Si](CC)(CC)CC.
What is the InChIKey of [(2E)-2-[(2S,3S,5S,6R)-2-[1-(benzenesulfonyl)-2-methylpropan-2-yl]-2-methoxy-3,5-bis(triethylsilyloxy)-6-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]oxan-4-ylidene]ethoxy]-triethylsilane?
The InChIKey is FHASLOCQAVNMFE-BJHVPGHCSA-N. The full InChI is InChI=1S/C43H80O9SSi3/c1-16-54(17-2,18-3)47-31-30-36-39(51-55(19-4,20-5)21-6)38(32-37-34(10)48-42(13,14)49-37)50-43(46-15,40(36)52-56(22-7,23-8)24-9)41(11,12)33-53(44,45)35-28-26-25-27-29-35/h25-30,34,37-40H,16-24,31-33H2,1-15H3/b36-30+/t34-,37-,38-,39+,40+,43-/m1/s1.
What are the key properties of [(2E)-2-[(2S,3S,5S,6R)-2-[1-(benzenesulfonyl)-2-methylpropan-2-yl]-2-methoxy-3,5-bis(triethylsilyloxy)-6-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]oxan-4-ylidene]ethoxy]-triethylsilane?
[(2E)-2-[(2S,3S,5S,6R)-2-[1-(benzenesulfonyl)-2-methylpropan-2-yl]-2-methoxy-3,5-bis(triethylsilyloxy)-6-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]oxan-4-ylidene]ethoxy]-triethylsilane has a molecular weight of 857.43 g/mol, XLogP of 10.89, 23 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-2-[(2S,3S,5S,6R)-2-[1-(benzenesulfonyl)-2-methylpropan-2-yl]-2-methoxy-3,5-bis(triethylsilyloxy)-6-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]oxan-4-ylidene]ethoxy]-triethylsilane is sourced from PubChem (CID 11491406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).