benzyl (6S,11S)-9-[tert-butyl(dimethyl)silyl]oxy-10-methyl-1-oxo-11-prop-1-ynyl-2-azaspiro[5.5]undec-9-ene-2-carboxylate

C28H39NO4Si — CID 11677385

IUPACbenzyl (6S,11S)-9-[tert-butyl(dimethyl)silyl]oxy-10-methyl-1-oxo-11-prop-1-ynyl-2-azaspiro[5.5]undec-9-ene-2-carboxylate
SMILESCC#C[C@H]1C(C)=C(O[Si](C)(C)C(C)(C)C)CC[C@@]12CCCN(C(=O)OCc1ccccc1)C2=O
InChIInChI=1S/C28H39NO4Si/c1-8-13-23-21(2)24(33-34(6,7)27(3,4)5)16-18-28(23)17-12-19-29(25(28)30)26(31)32-20-22-14-10-9-11-15-22/h9-11,14-15,23H,12,16-20H2,1-7H3/t23-,28-/m0/s1
InChIKeyMNAGRIKOSGOTQN-FIPFOOKPSA-N
MW481.71 g/mol
LogP6.66
Rot. Bonds4

About benzyl (6S,11S)-9-[tert-butyl(dimethyl)silyl]oxy-10-methyl-1-oxo-11-prop-1-ynyl-2-azaspiro[5.5]undec-9-ene-2-carboxylate

benzyl (6S,11S)-9-[tert-butyl(dimethyl)silyl]oxy-10-methyl-1-oxo-11-prop-1-ynyl-2-azaspiro[5.5]undec-9-ene-2-carboxylate (PubChem CID 11677385) has the molecular formula C28H39NO4Si and a molecular weight of 481.71 g/mol. Its IUPAC name is benzyl (6S,11S)-9-[tert-butyl(dimethyl)silyl]oxy-10-methyl-1-oxo-11-prop-1-ynyl-2-azaspiro[5.5]undec-9-ene-2-carboxylate.

Molecular Properties

Compound Namebenzyl (6S,11S)-9-[tert-butyl(dimethyl)silyl]oxy-10-methyl-1-oxo-11-prop-1-ynyl-2-azaspiro[5.5]undec-9-ene-2-carboxylate
PubChem CID11677385
Molecular FormulaC28H39NO4Si
Molecular Weight481.71 g/mol
Exact Mass481.26
IUPAC Namebenzyl (6S,11S)-9-[tert-butyl(dimethyl)silyl]oxy-10-methyl-1-oxo-11-prop-1-ynyl-2-azaspiro[5.5]undec-9-ene-2-carboxylate
SMILESCC#C[C@H]1C(C)=C(O[Si](C)(C)C(C)(C)C)CC[C@@]12CCCN(C(=O)OCc1ccccc1)C2=O
InChIInChI=1S/C28H39NO4Si/c1-8-13-23-21(2)24(33-34(6,7)27(3,4)5)16-18-28(23)17-12-19-29(25(28)30)26(31)32-20-22-14-10-9-11-15-22/h9-11,14-15,23H,12,16-20H2,1-7H3/t23-,28-/m0/s1
InChIKeyMNAGRIKOSGOTQN-FIPFOOKPSA-N
XLogP6.66
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.71
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl (6S,11S)-9-[tert-butyl(dimethyl)silyl]oxy-10-methyl-1-oxo-11-prop-1-ynyl-2-azaspiro[5.5]undec-9-ene-2-carboxylate?
The IUPAC name of benzyl (6S,11S)-9-[tert-butyl(dimethyl)silyl]oxy-10-methyl-1-oxo-11-prop-1-ynyl-2-azaspiro[5.5]undec-9-ene-2-carboxylate (CID 11677385) is benzyl (6S,11S)-9-[tert-butyl(dimethyl)silyl]oxy-10-methyl-1-oxo-11-prop-1-ynyl-2-azaspiro[5.5]undec-9-ene-2-carboxylate.
What is the SMILES notation for benzyl (6S,11S)-9-[tert-butyl(dimethyl)silyl]oxy-10-methyl-1-oxo-11-prop-1-ynyl-2-azaspiro[5.5]undec-9-ene-2-carboxylate?
The canonical SMILES for benzyl (6S,11S)-9-[tert-butyl(dimethyl)silyl]oxy-10-methyl-1-oxo-11-prop-1-ynyl-2-azaspiro[5.5]undec-9-ene-2-carboxylate is CC#C[C@H]1C(C)=C(O[Si](C)(C)C(C)(C)C)CC[C@@]12CCCN(C(=O)OCc1ccccc1)C2=O.
What is the InChIKey of benzyl (6S,11S)-9-[tert-butyl(dimethyl)silyl]oxy-10-methyl-1-oxo-11-prop-1-ynyl-2-azaspiro[5.5]undec-9-ene-2-carboxylate?
The InChIKey is MNAGRIKOSGOTQN-FIPFOOKPSA-N. The full InChI is InChI=1S/C28H39NO4Si/c1-8-13-23-21(2)24(33-34(6,7)27(3,4)5)16-18-28(23)17-12-19-29(25(28)30)26(31)32-20-22-14-10-9-11-15-22/h9-11,14-15,23H,12,16-20H2,1-7H3/t23-,28-/m0/s1.
What are the key properties of benzyl (6S,11S)-9-[tert-butyl(dimethyl)silyl]oxy-10-methyl-1-oxo-11-prop-1-ynyl-2-azaspiro[5.5]undec-9-ene-2-carboxylate?
benzyl (6S,11S)-9-[tert-butyl(dimethyl)silyl]oxy-10-methyl-1-oxo-11-prop-1-ynyl-2-azaspiro[5.5]undec-9-ene-2-carboxylate has a molecular weight of 481.71 g/mol, XLogP of 6.66, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (6S,11S)-9-[tert-butyl(dimethyl)silyl]oxy-10-methyl-1-oxo-11-prop-1-ynyl-2-azaspiro[5.5]undec-9-ene-2-carboxylate is sourced from PubChem (CID 11677385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).