tert-butyl-diphenyl-[[(2R,3R,4S,5S,6R)-3,4,5-trimethoxy-6-phenylsulfanyloxan-2-yl]methoxy]silane

C31H40O5SSi — CID 101455850

IUPACtert-butyl-diphenyl-[[(2R,3R,4S,5S,6R)-3,4,5-trimethoxy-6-phenylsulfanyloxan-2-yl]methoxy]silane
SMILESCO[C@@H]1[C@H](OC)[C@@H](Sc2ccccc2)O[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H]1OC
InChIInChI=1S/C31H40O5SSi/c1-31(2,3)38(24-18-12-8-13-19-24,25-20-14-9-15-21-25)35-22-26-27(32-4)28(33-5)29(34-6)30(36-26)37-23-16-10-7-11-17-23/h7-21,26-30H,22H2,1-6H3/t26-,27-,28+,29+,30-/m1/s1
InChIKeyQMXQPHKTRPBLHP-IXYVTWBDSA-N
MW552.81 g/mol
LogP5.13
Rot. Bonds10

About tert-butyl-diphenyl-[[(2R,3R,4S,5S,6R)-3,4,5-trimethoxy-6-phenylsulfanyloxan-2-yl]methoxy]silane

tert-butyl-diphenyl-[[(2R,3R,4S,5S,6R)-3,4,5-trimethoxy-6-phenylsulfanyloxan-2-yl]methoxy]silane (PubChem CID 101455850) has the molecular formula C31H40O5SSi and a molecular weight of 552.81 g/mol. Its IUPAC name is tert-butyl-diphenyl-[[(2R,3R,4S,5S,6R)-3,4,5-trimethoxy-6-phenylsulfanyloxan-2-yl]methoxy]silane.

Molecular Properties

Compound Nametert-butyl-diphenyl-[[(2R,3R,4S,5S,6R)-3,4,5-trimethoxy-6-phenylsulfanyloxan-2-yl]methoxy]silane
PubChem CID101455850
Molecular FormulaC31H40O5SSi
Molecular Weight552.81 g/mol
Exact Mass552.24
IUPAC Nametert-butyl-diphenyl-[[(2R,3R,4S,5S,6R)-3,4,5-trimethoxy-6-phenylsulfanyloxan-2-yl]methoxy]silane
SMILESCO[C@@H]1[C@H](OC)[C@@H](Sc2ccccc2)O[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H]1OC
InChIInChI=1S/C31H40O5SSi/c1-31(2,3)38(24-18-12-8-13-19-24,25-20-14-9-15-21-25)35-22-26-27(32-4)28(33-5)29(34-6)30(36-26)37-23-16-10-7-11-17-23/h7-21,26-30H,22H2,1-6H3/t26-,27-,28+,29+,30-/m1/s1
InChIKeyQMXQPHKTRPBLHP-IXYVTWBDSA-N
XLogP5.13
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.81
LogP ≤ 55.13
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 tert-butyl-diphenyl-[[(2R,3R,4S,5S,6R)-3,4,5-trimethoxy-6-phenylsulfanyloxan-2-yl]methoxy]silane?
The IUPAC name of tert-butyl-diphenyl-[[(2R,3R,4S,5S,6R)-3,4,5-trimethoxy-6-phenylsulfanyloxan-2-yl]methoxy]silane (CID 101455850) is tert-butyl-diphenyl-[[(2R,3R,4S,5S,6R)-3,4,5-trimethoxy-6-phenylsulfanyloxan-2-yl]methoxy]silane.
What is the SMILES notation for tert-butyl-diphenyl-[[(2R,3R,4S,5S,6R)-3,4,5-trimethoxy-6-phenylsulfanyloxan-2-yl]methoxy]silane?
The canonical SMILES for tert-butyl-diphenyl-[[(2R,3R,4S,5S,6R)-3,4,5-trimethoxy-6-phenylsulfanyloxan-2-yl]methoxy]silane is CO[C@@H]1[C@H](OC)[C@@H](Sc2ccccc2)O[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H]1OC.
What is the InChIKey of tert-butyl-diphenyl-[[(2R,3R,4S,5S,6R)-3,4,5-trimethoxy-6-phenylsulfanyloxan-2-yl]methoxy]silane?
The InChIKey is QMXQPHKTRPBLHP-IXYVTWBDSA-N. The full InChI is InChI=1S/C31H40O5SSi/c1-31(2,3)38(24-18-12-8-13-19-24,25-20-14-9-15-21-25)35-22-26-27(32-4)28(33-5)29(34-6)30(36-26)37-23-16-10-7-11-17-23/h7-21,26-30H,22H2,1-6H3/t26-,27-,28+,29+,30-/m1/s1.
What are the key properties of tert-butyl-diphenyl-[[(2R,3R,4S,5S,6R)-3,4,5-trimethoxy-6-phenylsulfanyloxan-2-yl]methoxy]silane?
tert-butyl-diphenyl-[[(2R,3R,4S,5S,6R)-3,4,5-trimethoxy-6-phenylsulfanyloxan-2-yl]methoxy]silane has a molecular weight of 552.81 g/mol, XLogP of 5.13, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-diphenyl-[[(2R,3R,4S,5S,6R)-3,4,5-trimethoxy-6-phenylsulfanyloxan-2-yl]methoxy]silane is sourced from PubChem (CID 101455850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).