[(E,2R,3S,4R)-7-[tert-butyl(dimethyl)silyl]oxy-1,3,4-tris(phenylmethoxy)hept-5-en-2-yl] chloromethanesulfonate

C35H47ClO7SSi — CID 11814431

IUPAC[(E,2R,3S,4R)-7-[tert-butyl(dimethyl)silyl]oxy-1,3,4-tris(phenylmethoxy)hept-5-en-2-yl] chloromethanesulfonate
SMILESCC(C)(C)[Si](C)(C)OC/C=C/[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@@H](COCc1ccccc1)OS(=O)(=O)CCl
InChIInChI=1S/C35H47ClO7SSi/c1-35(2,3)45(4,5)42-23-15-22-32(40-25-30-18-11-7-12-19-30)34(41-26-31-20-13-8-14-21-31)33(43-44(37,38)28-36)27-39-24-29-16-9-6-10-17-29/h6-22,32-34H,23-28H2,1-5H3/b22-15+/t32-,33-,34+/m1/s1
InChIKeyUGNMWFBMQSLRBV-BEMALCCASA-N
MW675.36 g/mol
LogP7.86
Rot. Bonds19

About [(E,2R,3S,4R)-7-[tert-butyl(dimethyl)silyl]oxy-1,3,4-tris(phenylmethoxy)hept-5-en-2-yl] chloromethanesulfonate

[(E,2R,3S,4R)-7-[tert-butyl(dimethyl)silyl]oxy-1,3,4-tris(phenylmethoxy)hept-5-en-2-yl] chloromethanesulfonate (PubChem CID 11814431) has the molecular formula C35H47ClO7SSi and a molecular weight of 675.36 g/mol. Its IUPAC name is [(E,2R,3S,4R)-7-[tert-butyl(dimethyl)silyl]oxy-1,3,4-tris(phenylmethoxy)hept-5-en-2-yl] chloromethanesulfonate.

Molecular Properties

Compound Name[(E,2R,3S,4R)-7-[tert-butyl(dimethyl)silyl]oxy-1,3,4-tris(phenylmethoxy)hept-5-en-2-yl] chloromethanesulfonate
PubChem CID11814431
Molecular FormulaC35H47ClO7SSi
Molecular Weight675.36 g/mol
Exact Mass674.25
IUPAC Name[(E,2R,3S,4R)-7-[tert-butyl(dimethyl)silyl]oxy-1,3,4-tris(phenylmethoxy)hept-5-en-2-yl] chloromethanesulfonate
SMILESCC(C)(C)[Si](C)(C)OC/C=C/[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@@H](COCc1ccccc1)OS(=O)(=O)CCl
InChIInChI=1S/C35H47ClO7SSi/c1-35(2,3)45(4,5)42-23-15-22-32(40-25-30-18-11-7-12-19-30)34(41-26-31-20-13-8-14-21-31)33(43-44(37,38)28-36)27-39-24-29-16-9-6-10-17-29/h6-22,32-34H,23-28H2,1-5H3/b22-15+/t32-,33-,34+/m1/s1
InChIKeyUGNMWFBMQSLRBV-BEMALCCASA-N
XLogP7.86
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.36
LogP ≤ 57.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E,2R,3S,4R)-7-[tert-butyl(dimethyl)silyl]oxy-1,3,4-tris(phenylmethoxy)hept-5-en-2-yl] chloromethanesulfonate?
The IUPAC name of [(E,2R,3S,4R)-7-[tert-butyl(dimethyl)silyl]oxy-1,3,4-tris(phenylmethoxy)hept-5-en-2-yl] chloromethanesulfonate (CID 11814431) is [(E,2R,3S,4R)-7-[tert-butyl(dimethyl)silyl]oxy-1,3,4-tris(phenylmethoxy)hept-5-en-2-yl] chloromethanesulfonate.
What is the SMILES notation for [(E,2R,3S,4R)-7-[tert-butyl(dimethyl)silyl]oxy-1,3,4-tris(phenylmethoxy)hept-5-en-2-yl] chloromethanesulfonate?
The canonical SMILES for [(E,2R,3S,4R)-7-[tert-butyl(dimethyl)silyl]oxy-1,3,4-tris(phenylmethoxy)hept-5-en-2-yl] chloromethanesulfonate is CC(C)(C)[Si](C)(C)OC/C=C/[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@@H](COCc1ccccc1)OS(=O)(=O)CCl.
What is the InChIKey of [(E,2R,3S,4R)-7-[tert-butyl(dimethyl)silyl]oxy-1,3,4-tris(phenylmethoxy)hept-5-en-2-yl] chloromethanesulfonate?
The InChIKey is UGNMWFBMQSLRBV-BEMALCCASA-N. The full InChI is InChI=1S/C35H47ClO7SSi/c1-35(2,3)45(4,5)42-23-15-22-32(40-25-30-18-11-7-12-19-30)34(41-26-31-20-13-8-14-21-31)33(43-44(37,38)28-36)27-39-24-29-16-9-6-10-17-29/h6-22,32-34H,23-28H2,1-5H3/b22-15+/t32-,33-,34+/m1/s1.
What are the key properties of [(E,2R,3S,4R)-7-[tert-butyl(dimethyl)silyl]oxy-1,3,4-tris(phenylmethoxy)hept-5-en-2-yl] chloromethanesulfonate?
[(E,2R,3S,4R)-7-[tert-butyl(dimethyl)silyl]oxy-1,3,4-tris(phenylmethoxy)hept-5-en-2-yl] chloromethanesulfonate has a molecular weight of 675.36 g/mol, XLogP of 7.86, 19 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,2R,3S,4R)-7-[tert-butyl(dimethyl)silyl]oxy-1,3,4-tris(phenylmethoxy)hept-5-en-2-yl] chloromethanesulfonate is sourced from PubChem (CID 11814431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).