tert-butyl-dimethyl-[3-[(1R,3S)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-2-prop-2-ynoxypropoxy]silane

C30H45NO5Si — CID 87969767

About tert-butyl-dimethyl-[3-[(1R,3S)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-2-prop-2-ynoxypropoxy]silane

tert-butyl-dimethyl-[3-[(1R,3S)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-2-prop-2-ynoxypropoxy]silane (PubChem CID 87969767) has the molecular formula C30H45NO5Si and a molecular weight of 527.78 g/mol. Its IUPAC name is tert-butyl-dimethyl-[3-[(1R,3S)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-2-prop-2-ynoxypropoxy]silane.

Molecular Properties

• Compound Name: tert-butyl-dimethyl-[3-[(1R,3S)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-2-prop-2-ynoxypropoxy]silane
• PubChem CID: 87969767
• Molecular Formula: C30H45NO5Si
• Molecular Weight: 527.78 g/mol
• Exact Mass: 527.31
• IUPAC Name: tert-butyl-dimethyl-[3-[(1R,3S)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-2-prop-2-ynoxypropoxy]silane
• SMILES: C#CCOC(CO[C@@H]1CCC[C@H](OCc2nc(-c3cccc(C)c3)oc2C)C1)CO[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C30H45NO5Si/c1-9-16-32-27(20-35-37(7,8)30(4,5)6)19-33-25-14-11-15-26(18-25)34-21-28-23(3)36-29(31-28)24-13-10-12-22(2)17-24/h1,10,12-13,17,25-27H,11,14-16,18-21H2,2-8H3/t25-,26+,27?/m1/s1
• InChIKey: LENLQMWOQNESCO-JZGSEIKYSA-N
• XLogP: 6.84
• TPSA: 62.95 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.78
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl-dimethyl-[3-[(1R,3S)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-2-prop-2-ynoxypropoxy]silane?

The IUPAC name of tert-butyl-dimethyl-[3-[(1R,3S)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-2-prop-2-ynoxypropoxy]silane (CID 87969767) is tert-butyl-dimethyl-[3-[(1R,3S)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-2-prop-2-ynoxypropoxy]silane.

What is the SMILES notation for tert-butyl-dimethyl-[3-[(1R,3S)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-2-prop-2-ynoxypropoxy]silane?

The canonical SMILES for tert-butyl-dimethyl-[3-[(1R,3S)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-2-prop-2-ynoxypropoxy]silane is C#CCOC(CO[C@@H]1CCC[C@H](OCc2nc(-c3cccc(C)c3)oc2C)C1)CO[Si](C)(C)C(C)(C)C.

What is the InChIKey of tert-butyl-dimethyl-[3-[(1R,3S)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-2-prop-2-ynoxypropoxy]silane?

The InChIKey is LENLQMWOQNESCO-JZGSEIKYSA-N. The full InChI is InChI=1S/C30H45NO5Si/c1-9-16-32-27(20-35-37(7,8)30(4,5)6)19-33-25-14-11-15-26(18-25)34-21-28-23(3)36-29(31-28)24-13-10-12-22(2)17-24/h1,10,12-13,17,25-27H,11,14-16,18-21H2,2-8H3/t25-,26+,27?/m1/s1.

What are the key properties of tert-butyl-dimethyl-[3-[(1R,3S)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-2-prop-2-ynoxypropoxy]silane?

tert-butyl-dimethyl-[3-[(1R,3S)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-2-prop-2-ynoxypropoxy]silane has a molecular weight of 527.78 g/mol, XLogP of 6.84, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-dimethyl-[3-[(1R,3S)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-2-prop-2-ynoxypropoxy]silane is sourced from PubChem (CID 87969767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).