[(4R,5S,6S,7R)-6-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-2-oxo-1-phenylmethoxy-5-trimethylsilyloxy-1-azaspiro[3.5]non-8-en-7-yl]methyl ethyl carbonate

C28H45NO8Si2 — CID 58668367

IUPAC[(4R,5S,6S,7R)-6-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-2-oxo-1-phenylmethoxy-5-trimethylsilyloxy-1-azaspiro[3.5]non-8-en-7-yl]methyl ethyl carbonate
SMILESCCOC(=O)OC[C@]1(O)C=C[C@]2(CC(=O)N2OCc2ccccc2)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C28H45NO8Si2/c1-10-33-25(31)34-20-28(32)17-16-27(18-22(30)29(27)35-19-21-14-12-11-13-15-21)23(36-38(5,6)7)24(28)37-39(8,9)26(2,3)4/h11-17,23-24,32H,10,18-20H2,1-9H3/t23-,24+,27+,28-/m1/s1
InChIKeyQQWKXEXMSTXLOE-YFQNEARWSA-N
MW579.84 g/mol
LogP5.17
Rot. Bonds10

About [(4R,5S,6S,7R)-6-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-2-oxo-1-phenylmethoxy-5-trimethylsilyloxy-1-azaspiro[3.5]non-8-en-7-yl]methyl ethyl carbonate

[(4R,5S,6S,7R)-6-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-2-oxo-1-phenylmethoxy-5-trimethylsilyloxy-1-azaspiro[3.5]non-8-en-7-yl]methyl ethyl carbonate (PubChem CID 58668367) has the molecular formula C28H45NO8Si2 and a molecular weight of 579.84 g/mol. Its IUPAC name is [(4R,5S,6S,7R)-6-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-2-oxo-1-phenylmethoxy-5-trimethylsilyloxy-1-azaspiro[3.5]non-8-en-7-yl]methyl ethyl carbonate.

Molecular Properties

Compound Name[(4R,5S,6S,7R)-6-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-2-oxo-1-phenylmethoxy-5-trimethylsilyloxy-1-azaspiro[3.5]non-8-en-7-yl]methyl ethyl carbonate
PubChem CID58668367
Molecular FormulaC28H45NO8Si2
Molecular Weight579.84 g/mol
Exact Mass579.27
IUPAC Name[(4R,5S,6S,7R)-6-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-2-oxo-1-phenylmethoxy-5-trimethylsilyloxy-1-azaspiro[3.5]non-8-en-7-yl]methyl ethyl carbonate
SMILESCCOC(=O)OC[C@]1(O)C=C[C@]2(CC(=O)N2OCc2ccccc2)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C28H45NO8Si2/c1-10-33-25(31)34-20-28(32)17-16-27(18-22(30)29(27)35-19-21-14-12-11-13-15-21)23(36-38(5,6)7)24(28)37-39(8,9)26(2,3)4/h11-17,23-24,32H,10,18-20H2,1-9H3/t23-,24+,27+,28-/m1/s1
InChIKeyQQWKXEXMSTXLOE-YFQNEARWSA-N
XLogP5.17
TPSA103.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.84
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(4R,5S,6S,7R)-6-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-2-oxo-1-phenylmethoxy-5-trimethylsilyloxy-1-azaspiro[3.5]non-8-en-7-yl]methyl ethyl carbonate?
The IUPAC name of [(4R,5S,6S,7R)-6-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-2-oxo-1-phenylmethoxy-5-trimethylsilyloxy-1-azaspiro[3.5]non-8-en-7-yl]methyl ethyl carbonate (CID 58668367) is [(4R,5S,6S,7R)-6-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-2-oxo-1-phenylmethoxy-5-trimethylsilyloxy-1-azaspiro[3.5]non-8-en-7-yl]methyl ethyl carbonate.
What is the SMILES notation for [(4R,5S,6S,7R)-6-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-2-oxo-1-phenylmethoxy-5-trimethylsilyloxy-1-azaspiro[3.5]non-8-en-7-yl]methyl ethyl carbonate?
The canonical SMILES for [(4R,5S,6S,7R)-6-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-2-oxo-1-phenylmethoxy-5-trimethylsilyloxy-1-azaspiro[3.5]non-8-en-7-yl]methyl ethyl carbonate is CCOC(=O)OC[C@]1(O)C=C[C@]2(CC(=O)N2OCc2ccccc2)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(4R,5S,6S,7R)-6-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-2-oxo-1-phenylmethoxy-5-trimethylsilyloxy-1-azaspiro[3.5]non-8-en-7-yl]methyl ethyl carbonate?
The InChIKey is QQWKXEXMSTXLOE-YFQNEARWSA-N. The full InChI is InChI=1S/C28H45NO8Si2/c1-10-33-25(31)34-20-28(32)17-16-27(18-22(30)29(27)35-19-21-14-12-11-13-15-21)23(36-38(5,6)7)24(28)37-39(8,9)26(2,3)4/h11-17,23-24,32H,10,18-20H2,1-9H3/t23-,24+,27+,28-/m1/s1.
What are the key properties of [(4R,5S,6S,7R)-6-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-2-oxo-1-phenylmethoxy-5-trimethylsilyloxy-1-azaspiro[3.5]non-8-en-7-yl]methyl ethyl carbonate?
[(4R,5S,6S,7R)-6-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-2-oxo-1-phenylmethoxy-5-trimethylsilyloxy-1-azaspiro[3.5]non-8-en-7-yl]methyl ethyl carbonate has a molecular weight of 579.84 g/mol, XLogP of 5.17, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5S,6S,7R)-6-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-2-oxo-1-phenylmethoxy-5-trimethylsilyloxy-1-azaspiro[3.5]non-8-en-7-yl]methyl ethyl carbonate is sourced from PubChem (CID 58668367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).