benzyl (3R,4R,5S)-3-hydroxy-4-(4-hydroxyphenyl)-5-tri(propan-2-yl)silyloxypiperidine-1-carboxylate

C28H41NO5Si — CID 66524764

IUPACbenzyl (3R,4R,5S)-3-hydroxy-4-(4-hydroxyphenyl)-5-tri(propan-2-yl)silyloxypiperidine-1-carboxylate
SMILESCC(C)[Si](O[C@@H]1CN(C(=O)OCc2ccccc2)C[C@H](O)[C@H]1c1ccc(O)cc1)(C(C)C)C(C)C
InChIInChI=1S/C28H41NO5Si/c1-19(2)35(20(3)4,21(5)6)34-26-17-29(28(32)33-18-22-10-8-7-9-11-22)16-25(31)27(26)23-12-14-24(30)15-13-23/h7-15,19-21,25-27,30-31H,16-18H2,1-6H3/t25-,26+,27+/m0/s1
InChIKeyLFWGXIVKBPLQMD-OYUWMTPXSA-N
MW499.72 g/mol
LogP6.05
Rot. Bonds8

About benzyl (3R,4R,5S)-3-hydroxy-4-(4-hydroxyphenyl)-5-tri(propan-2-yl)silyloxypiperidine-1-carboxylate

benzyl (3R,4R,5S)-3-hydroxy-4-(4-hydroxyphenyl)-5-tri(propan-2-yl)silyloxypiperidine-1-carboxylate (PubChem CID 66524764) has the molecular formula C28H41NO5Si and a molecular weight of 499.72 g/mol. Its IUPAC name is benzyl (3R,4R,5S)-3-hydroxy-4-(4-hydroxyphenyl)-5-tri(propan-2-yl)silyloxypiperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3R,4R,5S)-3-hydroxy-4-(4-hydroxyphenyl)-5-tri(propan-2-yl)silyloxypiperidine-1-carboxylate
PubChem CID66524764
Molecular FormulaC28H41NO5Si
Molecular Weight499.72 g/mol
Exact Mass499.28
IUPAC Namebenzyl (3R,4R,5S)-3-hydroxy-4-(4-hydroxyphenyl)-5-tri(propan-2-yl)silyloxypiperidine-1-carboxylate
SMILESCC(C)[Si](O[C@@H]1CN(C(=O)OCc2ccccc2)C[C@H](O)[C@H]1c1ccc(O)cc1)(C(C)C)C(C)C
InChIInChI=1S/C28H41NO5Si/c1-19(2)35(20(3)4,21(5)6)34-26-17-29(28(32)33-18-22-10-8-7-9-11-22)16-25(31)27(26)23-12-14-24(30)15-13-23/h7-15,19-21,25-27,30-31H,16-18H2,1-6H3/t25-,26+,27+/m0/s1
InChIKeyLFWGXIVKBPLQMD-OYUWMTPXSA-N
XLogP6.05
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.72
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl (3R,4R,5S)-3-hydroxy-4-(4-hydroxyphenyl)-5-tri(propan-2-yl)silyloxypiperidine-1-carboxylate?
The IUPAC name of benzyl (3R,4R,5S)-3-hydroxy-4-(4-hydroxyphenyl)-5-tri(propan-2-yl)silyloxypiperidine-1-carboxylate (CID 66524764) is benzyl (3R,4R,5S)-3-hydroxy-4-(4-hydroxyphenyl)-5-tri(propan-2-yl)silyloxypiperidine-1-carboxylate.
What is the SMILES notation for benzyl (3R,4R,5S)-3-hydroxy-4-(4-hydroxyphenyl)-5-tri(propan-2-yl)silyloxypiperidine-1-carboxylate?
The canonical SMILES for benzyl (3R,4R,5S)-3-hydroxy-4-(4-hydroxyphenyl)-5-tri(propan-2-yl)silyloxypiperidine-1-carboxylate is CC(C)[Si](O[C@@H]1CN(C(=O)OCc2ccccc2)C[C@H](O)[C@H]1c1ccc(O)cc1)(C(C)C)C(C)C.
What is the InChIKey of benzyl (3R,4R,5S)-3-hydroxy-4-(4-hydroxyphenyl)-5-tri(propan-2-yl)silyloxypiperidine-1-carboxylate?
The InChIKey is LFWGXIVKBPLQMD-OYUWMTPXSA-N. The full InChI is InChI=1S/C28H41NO5Si/c1-19(2)35(20(3)4,21(5)6)34-26-17-29(28(32)33-18-22-10-8-7-9-11-22)16-25(31)27(26)23-12-14-24(30)15-13-23/h7-15,19-21,25-27,30-31H,16-18H2,1-6H3/t25-,26+,27+/m0/s1.
What are the key properties of benzyl (3R,4R,5S)-3-hydroxy-4-(4-hydroxyphenyl)-5-tri(propan-2-yl)silyloxypiperidine-1-carboxylate?
benzyl (3R,4R,5S)-3-hydroxy-4-(4-hydroxyphenyl)-5-tri(propan-2-yl)silyloxypiperidine-1-carboxylate has a molecular weight of 499.72 g/mol, XLogP of 6.05, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R,4R,5S)-3-hydroxy-4-(4-hydroxyphenyl)-5-tri(propan-2-yl)silyloxypiperidine-1-carboxylate is sourced from PubChem (CID 66524764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).