tert-butyl-[(2S,3S)-5-dicyclohexylboranyloxy-3-methoxy-1-[(4-methoxyphenyl)methoxy]hex-5-en-2-yl]oxy-dimethylsilane

C33H57BO5Si — CID 101412943

About tert-butyl-[(2S,3S)-5-dicyclohexylboranyloxy-3-methoxy-1-[(4-methoxyphenyl)methoxy]hex-5-en-2-yl]oxy-dimethylsilane

tert-butyl-[(2S,3S)-5-dicyclohexylboranyloxy-3-methoxy-1-[(4-methoxyphenyl)methoxy]hex-5-en-2-yl]oxy-dimethylsilane (PubChem CID 101412943) has the molecular formula C33H57BO5Si and a molecular weight of 572.71 g/mol. Its IUPAC name is tert-butyl-[(2S,3S)-5-dicyclohexylboranyloxy-3-methoxy-1-[(4-methoxyphenyl)methoxy]hex-5-en-2-yl]oxy-dimethylsilane.

Molecular Properties

• Compound Name: tert-butyl-[(2S,3S)-5-dicyclohexylboranyloxy-3-methoxy-1-[(4-methoxyphenyl)methoxy]hex-5-en-2-yl]oxy-dimethylsilane
• PubChem CID: 101412943
• Molecular Formula: C33H57BO5Si
• Molecular Weight: 572.71 g/mol
• Exact Mass: 572.41
• IUPAC Name: tert-butyl-[(2S,3S)-5-dicyclohexylboranyloxy-3-methoxy-1-[(4-methoxyphenyl)methoxy]hex-5-en-2-yl]oxy-dimethylsilane
• SMILES: C=C(C[C@H](OC)[C@H](COCc1ccc(OC)cc1)O[Si](C)(C)C(C)(C)C)OB(C1CCCCC1)C1CCCCC1
• InChI: InChI=1S/C33H57BO5Si/c1-26(38-34(28-15-11-9-12-16-28)29-17-13-10-14-18-29)23-31(36-6)32(39-40(7,8)33(2,3)4)25-37-24-27-19-21-30(35-5)22-20-27/h19-22,28-29,31-32H,1,9-18,23-25H2,2-8H3/t31-,32-/m0/s1
• InChIKey: VRUHQYSVBRDWSH-ACHIHNKUSA-N
• XLogP: 9.20
• TPSA: 46.15 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.71
LogP ≤ 5	9.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(2S,3S)-5-dicyclohexylboranyloxy-3-methoxy-1-[(4-methoxyphenyl)methoxy]hex-5-en-2-yl]oxy-dimethylsilane?

The IUPAC name of tert-butyl-[(2S,3S)-5-dicyclohexylboranyloxy-3-methoxy-1-[(4-methoxyphenyl)methoxy]hex-5-en-2-yl]oxy-dimethylsilane (CID 101412943) is tert-butyl-[(2S,3S)-5-dicyclohexylboranyloxy-3-methoxy-1-[(4-methoxyphenyl)methoxy]hex-5-en-2-yl]oxy-dimethylsilane.

What is the SMILES notation for tert-butyl-[(2S,3S)-5-dicyclohexylboranyloxy-3-methoxy-1-[(4-methoxyphenyl)methoxy]hex-5-en-2-yl]oxy-dimethylsilane?

The canonical SMILES for tert-butyl-[(2S,3S)-5-dicyclohexylboranyloxy-3-methoxy-1-[(4-methoxyphenyl)methoxy]hex-5-en-2-yl]oxy-dimethylsilane is C=C(C[C@H](OC)[C@H](COCc1ccc(OC)cc1)O[Si](C)(C)C(C)(C)C)OB(C1CCCCC1)C1CCCCC1.

What is the InChIKey of tert-butyl-[(2S,3S)-5-dicyclohexylboranyloxy-3-methoxy-1-[(4-methoxyphenyl)methoxy]hex-5-en-2-yl]oxy-dimethylsilane?

The InChIKey is VRUHQYSVBRDWSH-ACHIHNKUSA-N. The full InChI is InChI=1S/C33H57BO5Si/c1-26(38-34(28-15-11-9-12-16-28)29-17-13-10-14-18-29)23-31(36-6)32(39-40(7,8)33(2,3)4)25-37-24-27-19-21-30(35-5)22-20-27/h19-22,28-29,31-32H,1,9-18,23-25H2,2-8H3/t31-,32-/m0/s1.

What are the key properties of tert-butyl-[(2S,3S)-5-dicyclohexylboranyloxy-3-methoxy-1-[(4-methoxyphenyl)methoxy]hex-5-en-2-yl]oxy-dimethylsilane?

tert-butyl-[(2S,3S)-5-dicyclohexylboranyloxy-3-methoxy-1-[(4-methoxyphenyl)methoxy]hex-5-en-2-yl]oxy-dimethylsilane has a molecular weight of 572.71 g/mol, XLogP of 9.20, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[(2S,3S)-5-dicyclohexylboranyloxy-3-methoxy-1-[(4-methoxyphenyl)methoxy]hex-5-en-2-yl]oxy-dimethylsilane is sourced from PubChem (CID 101412943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).