1-benzyl-3-[(4R,5R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-5-yl]thiourea

C31H40N2O3SSi — CID 10626460

IUPAC1-benzyl-3-[(4R,5R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-5-yl]thiourea
SMILESCC1(C)OC[C@@H](NC(=S)NCc2ccccc2)[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O1
InChIInChI=1S/C31H40N2O3SSi/c1-30(2,3)38(25-17-11-7-12-18-25,26-19-13-8-14-20-26)35-23-28-27(22-34-31(4,5)36-28)33-29(37)32-21-24-15-9-6-10-16-24/h6-20,27-28H,21-23H2,1-5H3,(H2,32,33,37)/t27-,28+/m1/s1
InChIKeyQJXSUAVKUQZKGS-IZLXSDGUSA-N
MW548.83 g/mol
LogP4.75
Rot. Bonds8

About 1-benzyl-3-[(4R,5R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-5-yl]thiourea

1-benzyl-3-[(4R,5R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-5-yl]thiourea (PubChem CID 10626460) has the molecular formula C31H40N2O3SSi and a molecular weight of 548.83 g/mol. Its IUPAC name is 1-benzyl-3-[(4R,5R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-5-yl]thiourea.

Molecular Properties

Compound Name1-benzyl-3-[(4R,5R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-5-yl]thiourea
PubChem CID10626460
Molecular FormulaC31H40N2O3SSi
Molecular Weight548.83 g/mol
Exact Mass548.25
IUPAC Name1-benzyl-3-[(4R,5R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-5-yl]thiourea
SMILESCC1(C)OC[C@@H](NC(=S)NCc2ccccc2)[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O1
InChIInChI=1S/C31H40N2O3SSi/c1-30(2,3)38(25-17-11-7-12-18-25,26-19-13-8-14-20-26)35-23-28-27(22-34-31(4,5)36-28)33-29(37)32-21-24-15-9-6-10-16-24/h6-20,27-28H,21-23H2,1-5H3,(H2,32,33,37)/t27-,28+/m1/s1
InChIKeyQJXSUAVKUQZKGS-IZLXSDGUSA-N
XLogP4.75
TPSA51.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.83
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(4S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
CID 18647944
[(4R,5R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]methanol
CID 102393035
benzyl N-[N'-[(4R,5R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-5-yl]-N-phenylmethoxycarbamimidoyl]carbamate
CID 10699736
3-[2-[[4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-5-yl]methyl]phenyl]propanoic acid
CID 18944151
(3aS,4R,7S,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
CID 101470803
(3aR,4S,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol
CID 73056658
tert-butyl-[[2,2-dimethyl-4-[(3-methylphenyl)sulfonylmethyl]-1,3-dioxan-5-yl]methoxy]-diphenylsilane
CID 91262253
[(2S,3R)-3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]oxiran-2-yl]methyl N-benzylcarbamate
CID 10994736
tert-butyl-[(2R,4R)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxy-2-methylpentoxy]-diphenylsilane
CID 141485300
tert-butyl-[(Z)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-methylpent-4-enoxy]-diphenylsilane
CID 23242491
(5S)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 58750450
(4S,4aS,8R,8aR)-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,6,6-tetramethyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine-4-carboxylic acid
CID 122173438

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[(4R,5R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-5-yl]thiourea?
The IUPAC name of 1-benzyl-3-[(4R,5R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-5-yl]thiourea (CID 10626460) is 1-benzyl-3-[(4R,5R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-5-yl]thiourea.
What is the SMILES notation for 1-benzyl-3-[(4R,5R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-5-yl]thiourea?
The canonical SMILES for 1-benzyl-3-[(4R,5R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-5-yl]thiourea is CC1(C)OC[C@@H](NC(=S)NCc2ccccc2)[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O1.
What is the InChIKey of 1-benzyl-3-[(4R,5R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-5-yl]thiourea?
The InChIKey is QJXSUAVKUQZKGS-IZLXSDGUSA-N. The full InChI is InChI=1S/C31H40N2O3SSi/c1-30(2,3)38(25-17-11-7-12-18-25,26-19-13-8-14-20-26)35-23-28-27(22-34-31(4,5)36-28)33-29(37)32-21-24-15-9-6-10-16-24/h6-20,27-28H,21-23H2,1-5H3,(H2,32,33,37)/t27-,28+/m1/s1.
What are the key properties of 1-benzyl-3-[(4R,5R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-5-yl]thiourea?
1-benzyl-3-[(4R,5R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-5-yl]thiourea has a molecular weight of 548.83 g/mol, XLogP of 4.75, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[(4R,5R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-5-yl]thiourea is sourced from PubChem (CID 10626460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).