[(3R,6S)-5-phenylmethoxy-2-(phenylmethoxymethyl)-6-phenylsulfanyl-3-tri(propan-2-yl)silyloxyoxan-4-yl]oxy-tri(propan-2-yl)silane

C44H68O5SSi2 — CID 164668925

IUPAC[(3R,6S)-5-phenylmethoxy-2-(phenylmethoxymethyl)-6-phenylsulfanyl-3-tri(propan-2-yl)silyloxyoxan-4-yl]oxy-tri(propan-2-yl)silane
SMILESCC(C)[Si](OC1C(OCc2ccccc2)[C@H](Sc2ccccc2)OC(COCc2ccccc2)[C@H]1O[Si](C(C)C)(C(C)C)C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C44H68O5SSi2/c1-31(2)51(32(3)4,33(5)6)48-41-40(30-45-28-37-22-16-13-17-23-37)47-44(50-39-26-20-15-21-27-39)43(46-29-38-24-18-14-19-25-38)42(41)49-52(34(7)8,35(9)10)36(11)12/h13-27,31-36,40-44H,28-30H2,1-12H3/t40?,41-,42?,43?,44+/m1/s1
InChIKeyZSDSRPXVMCVWOU-WTAOGZEZSA-N
MW765.26 g/mol
LogP12.43
Rot. Bonds19

About [(3R,6S)-5-phenylmethoxy-2-(phenylmethoxymethyl)-6-phenylsulfanyl-3-tri(propan-2-yl)silyloxyoxan-4-yl]oxy-tri(propan-2-yl)silane

[(3R,6S)-5-phenylmethoxy-2-(phenylmethoxymethyl)-6-phenylsulfanyl-3-tri(propan-2-yl)silyloxyoxan-4-yl]oxy-tri(propan-2-yl)silane (PubChem CID 164668925) has the molecular formula C44H68O5SSi2 and a molecular weight of 765.26 g/mol. Its IUPAC name is [(3R,6S)-5-phenylmethoxy-2-(phenylmethoxymethyl)-6-phenylsulfanyl-3-tri(propan-2-yl)silyloxyoxan-4-yl]oxy-tri(propan-2-yl)silane.

Molecular Properties

Compound Name[(3R,6S)-5-phenylmethoxy-2-(phenylmethoxymethyl)-6-phenylsulfanyl-3-tri(propan-2-yl)silyloxyoxan-4-yl]oxy-tri(propan-2-yl)silane
PubChem CID164668925
Molecular FormulaC44H68O5SSi2
Molecular Weight765.26 g/mol
Exact Mass764.43
IUPAC Name[(3R,6S)-5-phenylmethoxy-2-(phenylmethoxymethyl)-6-phenylsulfanyl-3-tri(propan-2-yl)silyloxyoxan-4-yl]oxy-tri(propan-2-yl)silane
SMILESCC(C)[Si](OC1C(OCc2ccccc2)[C@H](Sc2ccccc2)OC(COCc2ccccc2)[C@H]1O[Si](C(C)C)(C(C)C)C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C44H68O5SSi2/c1-31(2)51(32(3)4,33(5)6)48-41-40(30-45-28-37-22-16-13-17-23-37)47-44(50-39-26-20-15-21-27-39)43(46-29-38-24-18-14-19-25-38)42(41)49-52(34(7)8,35(9)10)36(11)12/h13-27,31-36,40-44H,28-30H2,1-12H3/t40?,41-,42?,43?,44+/m1/s1
InChIKeyZSDSRPXVMCVWOU-WTAOGZEZSA-N
XLogP12.43
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.26
LogP ≤ 512.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3R,6S)-5-phenylmethoxy-2-(phenylmethoxymethyl)-6-phenylsulfanyl-3-tri(propan-2-yl)silyloxyoxan-4-yl]oxy-tri(propan-2-yl)silane?
The IUPAC name of [(3R,6S)-5-phenylmethoxy-2-(phenylmethoxymethyl)-6-phenylsulfanyl-3-tri(propan-2-yl)silyloxyoxan-4-yl]oxy-tri(propan-2-yl)silane (CID 164668925) is [(3R,6S)-5-phenylmethoxy-2-(phenylmethoxymethyl)-6-phenylsulfanyl-3-tri(propan-2-yl)silyloxyoxan-4-yl]oxy-tri(propan-2-yl)silane.
What is the SMILES notation for [(3R,6S)-5-phenylmethoxy-2-(phenylmethoxymethyl)-6-phenylsulfanyl-3-tri(propan-2-yl)silyloxyoxan-4-yl]oxy-tri(propan-2-yl)silane?
The canonical SMILES for [(3R,6S)-5-phenylmethoxy-2-(phenylmethoxymethyl)-6-phenylsulfanyl-3-tri(propan-2-yl)silyloxyoxan-4-yl]oxy-tri(propan-2-yl)silane is CC(C)[Si](OC1C(OCc2ccccc2)[C@H](Sc2ccccc2)OC(COCc2ccccc2)[C@H]1O[Si](C(C)C)(C(C)C)C(C)C)(C(C)C)C(C)C.
What is the InChIKey of [(3R,6S)-5-phenylmethoxy-2-(phenylmethoxymethyl)-6-phenylsulfanyl-3-tri(propan-2-yl)silyloxyoxan-4-yl]oxy-tri(propan-2-yl)silane?
The InChIKey is ZSDSRPXVMCVWOU-WTAOGZEZSA-N. The full InChI is InChI=1S/C44H68O5SSi2/c1-31(2)51(32(3)4,33(5)6)48-41-40(30-45-28-37-22-16-13-17-23-37)47-44(50-39-26-20-15-21-27-39)43(46-29-38-24-18-14-19-25-38)42(41)49-52(34(7)8,35(9)10)36(11)12/h13-27,31-36,40-44H,28-30H2,1-12H3/t40?,41-,42?,43?,44+/m1/s1.
What are the key properties of [(3R,6S)-5-phenylmethoxy-2-(phenylmethoxymethyl)-6-phenylsulfanyl-3-tri(propan-2-yl)silyloxyoxan-4-yl]oxy-tri(propan-2-yl)silane?
[(3R,6S)-5-phenylmethoxy-2-(phenylmethoxymethyl)-6-phenylsulfanyl-3-tri(propan-2-yl)silyloxyoxan-4-yl]oxy-tri(propan-2-yl)silane has a molecular weight of 765.26 g/mol, XLogP of 12.43, 19 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,6S)-5-phenylmethoxy-2-(phenylmethoxymethyl)-6-phenylsulfanyl-3-tri(propan-2-yl)silyloxyoxan-4-yl]oxy-tri(propan-2-yl)silane is sourced from PubChem (CID 164668925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).