O-[(2S,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(5-phenylnaphthalen-1-yl)oxolan-3-yl] imidazole-1-carbothioate

C37H50N2O4SSi2 — CID 11961690

IUPACO-[(2S,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(5-phenylnaphthalen-1-yl)oxolan-3-yl] imidazole-1-carbothioate
SMILESCC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](c2cccc3c(-c4ccccc4)cccc23)[C@@H](OC(=S)n2ccnc2)[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C37H50N2O4SSi2/c1-36(2,3)45(7,8)40-24-31-33(43-46(9,10)37(4,5)6)34(42-35(44)39-23-22-38-25-39)32(41-31)30-21-15-19-28-27(18-14-20-29(28)30)26-16-12-11-13-17-26/h11-23,25,31-34H,24H2,1-10H3/t31-,32+,33-,34-/m1/s1
InChIKeyIZSKLLDHVZHMHF-KMKAFXEASA-N
MW675.06 g/mol
LogP9.77
Rot. Bonds8

About O-[(2S,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(5-phenylnaphthalen-1-yl)oxolan-3-yl] imidazole-1-carbothioate

O-[(2S,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(5-phenylnaphthalen-1-yl)oxolan-3-yl] imidazole-1-carbothioate (PubChem CID 11961690) has the molecular formula C37H50N2O4SSi2 and a molecular weight of 675.06 g/mol. Its IUPAC name is O-[(2S,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(5-phenylnaphthalen-1-yl)oxolan-3-yl] imidazole-1-carbothioate.

Molecular Properties

Compound NameO-[(2S,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(5-phenylnaphthalen-1-yl)oxolan-3-yl] imidazole-1-carbothioate
PubChem CID11961690
Molecular FormulaC37H50N2O4SSi2
Molecular Weight675.06 g/mol
Exact Mass674.30
IUPAC NameO-[(2S,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(5-phenylnaphthalen-1-yl)oxolan-3-yl] imidazole-1-carbothioate
SMILESCC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](c2cccc3c(-c4ccccc4)cccc23)[C@@H](OC(=S)n2ccnc2)[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C37H50N2O4SSi2/c1-36(2,3)45(7,8)40-24-31-33(43-46(9,10)37(4,5)6)34(42-35(44)39-23-22-38-25-39)32(41-31)30-21-15-19-28-27(18-14-20-29(28)30)26-16-12-11-13-17-26/h11-23,25,31-34H,24H2,1-10H3/t31-,32+,33-,34-/m1/s1
InChIKeyIZSKLLDHVZHMHF-KMKAFXEASA-N
XLogP9.77
TPSA54.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.06
LogP ≤ 59.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of O-[(2S,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(5-phenylnaphthalen-1-yl)oxolan-3-yl] imidazole-1-carbothioate?
The IUPAC name of O-[(2S,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(5-phenylnaphthalen-1-yl)oxolan-3-yl] imidazole-1-carbothioate (CID 11961690) is O-[(2S,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(5-phenylnaphthalen-1-yl)oxolan-3-yl] imidazole-1-carbothioate.
What is the SMILES notation for O-[(2S,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(5-phenylnaphthalen-1-yl)oxolan-3-yl] imidazole-1-carbothioate?
The canonical SMILES for O-[(2S,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(5-phenylnaphthalen-1-yl)oxolan-3-yl] imidazole-1-carbothioate is CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](c2cccc3c(-c4ccccc4)cccc23)[C@@H](OC(=S)n2ccnc2)[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of O-[(2S,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(5-phenylnaphthalen-1-yl)oxolan-3-yl] imidazole-1-carbothioate?
The InChIKey is IZSKLLDHVZHMHF-KMKAFXEASA-N. The full InChI is InChI=1S/C37H50N2O4SSi2/c1-36(2,3)45(7,8)40-24-31-33(43-46(9,10)37(4,5)6)34(42-35(44)39-23-22-38-25-39)32(41-31)30-21-15-19-28-27(18-14-20-29(28)30)26-16-12-11-13-17-26/h11-23,25,31-34H,24H2,1-10H3/t31-,32+,33-,34-/m1/s1.
What are the key properties of O-[(2S,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(5-phenylnaphthalen-1-yl)oxolan-3-yl] imidazole-1-carbothioate?
O-[(2S,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(5-phenylnaphthalen-1-yl)oxolan-3-yl] imidazole-1-carbothioate has a molecular weight of 675.06 g/mol, XLogP of 9.77, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for O-[(2S,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(5-phenylnaphthalen-1-yl)oxolan-3-yl] imidazole-1-carbothioate is sourced from PubChem (CID 11961690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).