S-tert-butyl (3R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-5-phenyl-4-phenylmethoxy-3-trimethylsilyloxypentanethioate

C31H50O4SSi2 — CID 10531215

IUPACS-tert-butyl (3R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-5-phenyl-4-phenylmethoxy-3-trimethylsilyloxypentanethioate
SMILESCC(C)(C)SC(=O)C[C@@H](O[Si](C)(C)C)[C@H](OCc1ccccc1)[C@H](O[Si](C)(C)C(C)(C)C)c1ccccc1
InChIInChI=1S/C31H50O4SSi2/c1-30(2,3)36-27(32)22-26(34-37(7,8)9)29(33-23-24-18-14-12-15-19-24)28(25-20-16-13-17-21-25)35-38(10,11)31(4,5)6/h12-21,26,28-29H,22-23H2,1-11H3/t26-,28-,29+/m1/s1
InChIKeyFUHFROPPPXYAAR-CMYDWJSCSA-N
MW574.98 g/mol
LogP9.00
Rot. Bonds12

About S-tert-butyl (3R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-5-phenyl-4-phenylmethoxy-3-trimethylsilyloxypentanethioate

S-tert-butyl (3R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-5-phenyl-4-phenylmethoxy-3-trimethylsilyloxypentanethioate (PubChem CID 10531215) has the molecular formula C31H50O4SSi2 and a molecular weight of 574.98 g/mol. Its IUPAC name is S-tert-butyl (3R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-5-phenyl-4-phenylmethoxy-3-trimethylsilyloxypentanethioate.

Molecular Properties

Compound NameS-tert-butyl (3R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-5-phenyl-4-phenylmethoxy-3-trimethylsilyloxypentanethioate
PubChem CID10531215
Molecular FormulaC31H50O4SSi2
Molecular Weight574.98 g/mol
Exact Mass574.30
IUPAC NameS-tert-butyl (3R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-5-phenyl-4-phenylmethoxy-3-trimethylsilyloxypentanethioate
SMILESCC(C)(C)SC(=O)C[C@@H](O[Si](C)(C)C)[C@H](OCc1ccccc1)[C@H](O[Si](C)(C)C(C)(C)C)c1ccccc1
InChIInChI=1S/C31H50O4SSi2/c1-30(2,3)36-27(32)22-26(34-37(7,8)9)29(33-23-24-18-14-12-15-19-24)28(25-20-16-13-17-21-25)35-38(10,11)31(4,5)6/h12-21,26,28-29H,22-23H2,1-11H3/t26-,28-,29+/m1/s1
InChIKeyFUHFROPPPXYAAR-CMYDWJSCSA-N
XLogP9.00
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.98
LogP ≤ 59.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-tert-butyl (3R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-5-phenyl-4-phenylmethoxy-3-trimethylsilyloxypentanethioate?
The IUPAC name of S-tert-butyl (3R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-5-phenyl-4-phenylmethoxy-3-trimethylsilyloxypentanethioate (CID 10531215) is S-tert-butyl (3R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-5-phenyl-4-phenylmethoxy-3-trimethylsilyloxypentanethioate.
What is the SMILES notation for S-tert-butyl (3R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-5-phenyl-4-phenylmethoxy-3-trimethylsilyloxypentanethioate?
The canonical SMILES for S-tert-butyl (3R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-5-phenyl-4-phenylmethoxy-3-trimethylsilyloxypentanethioate is CC(C)(C)SC(=O)C[C@@H](O[Si](C)(C)C)[C@H](OCc1ccccc1)[C@H](O[Si](C)(C)C(C)(C)C)c1ccccc1.
What is the InChIKey of S-tert-butyl (3R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-5-phenyl-4-phenylmethoxy-3-trimethylsilyloxypentanethioate?
The InChIKey is FUHFROPPPXYAAR-CMYDWJSCSA-N. The full InChI is InChI=1S/C31H50O4SSi2/c1-30(2,3)36-27(32)22-26(34-37(7,8)9)29(33-23-24-18-14-12-15-19-24)28(25-20-16-13-17-21-25)35-38(10,11)31(4,5)6/h12-21,26,28-29H,22-23H2,1-11H3/t26-,28-,29+/m1/s1.
What are the key properties of S-tert-butyl (3R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-5-phenyl-4-phenylmethoxy-3-trimethylsilyloxypentanethioate?
S-tert-butyl (3R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-5-phenyl-4-phenylmethoxy-3-trimethylsilyloxypentanethioate has a molecular weight of 574.98 g/mol, XLogP of 9.00, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-tert-butyl (3R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-5-phenyl-4-phenylmethoxy-3-trimethylsilyloxypentanethioate is sourced from PubChem (CID 10531215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).