methyl (E,6S)-7-[tert-butyl(diphenyl)silyl]oxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-enoate

C29H41NO5Si — CID 46854193

IUPACmethyl (E,6S)-7-[tert-butyl(diphenyl)silyl]oxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-enoate
SMILESCOC(=O)/C=C/CC[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C29H41NO5Si/c1-28(2,3)35-27(32)30-23(16-14-15-21-26(31)33-7)22-34-36(29(4,5)6,24-17-10-8-11-18-24)25-19-12-9-13-20-25/h8-13,15,17-21,23H,14,16,22H2,1-7H3,(H,30,32)/b21-15+/t23-/m0/s1
InChIKeyQXHBOJILHBTSLQ-QFVBLGFASA-N
MW511.74 g/mol
LogP4.97
Rot. Bonds10

About methyl (E,6S)-7-[tert-butyl(diphenyl)silyl]oxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-enoate

methyl (E,6S)-7-[tert-butyl(diphenyl)silyl]oxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-enoate (PubChem CID 46854193) has the molecular formula C29H41NO5Si and a molecular weight of 511.74 g/mol. Its IUPAC name is methyl (E,6S)-7-[tert-butyl(diphenyl)silyl]oxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-enoate.

Molecular Properties

Compound Namemethyl (E,6S)-7-[tert-butyl(diphenyl)silyl]oxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-enoate
PubChem CID46854193
Molecular FormulaC29H41NO5Si
Molecular Weight511.74 g/mol
Exact Mass511.28
IUPAC Namemethyl (E,6S)-7-[tert-butyl(diphenyl)silyl]oxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-enoate
SMILESCOC(=O)/C=C/CC[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C29H41NO5Si/c1-28(2,3)35-27(32)30-23(16-14-15-21-26(31)33-7)22-34-36(29(4,5)6,24-17-10-8-11-18-24)25-19-12-9-13-20-25/h8-13,15,17-21,23H,14,16,22H2,1-7H3,(H,30,32)/b21-15+/t23-/m0/s1
InChIKeyQXHBOJILHBTSLQ-QFVBLGFASA-N
XLogP4.97
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.74
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E,6S)-7-[tert-butyl(diphenyl)silyl]oxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-enoate?
The IUPAC name of methyl (E,6S)-7-[tert-butyl(diphenyl)silyl]oxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-enoate (CID 46854193) is methyl (E,6S)-7-[tert-butyl(diphenyl)silyl]oxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-enoate.
What is the SMILES notation for methyl (E,6S)-7-[tert-butyl(diphenyl)silyl]oxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-enoate?
The canonical SMILES for methyl (E,6S)-7-[tert-butyl(diphenyl)silyl]oxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-enoate is COC(=O)/C=C/CC[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (E,6S)-7-[tert-butyl(diphenyl)silyl]oxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-enoate?
The InChIKey is QXHBOJILHBTSLQ-QFVBLGFASA-N. The full InChI is InChI=1S/C29H41NO5Si/c1-28(2,3)35-27(32)30-23(16-14-15-21-26(31)33-7)22-34-36(29(4,5)6,24-17-10-8-11-18-24)25-19-12-9-13-20-25/h8-13,15,17-21,23H,14,16,22H2,1-7H3,(H,30,32)/b21-15+/t23-/m0/s1.
What are the key properties of methyl (E,6S)-7-[tert-butyl(diphenyl)silyl]oxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-enoate?
methyl (E,6S)-7-[tert-butyl(diphenyl)silyl]oxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-enoate has a molecular weight of 511.74 g/mol, XLogP of 4.97, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,6S)-7-[tert-butyl(diphenyl)silyl]oxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-enoate is sourced from PubChem (CID 46854193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).