2-trimethylsilylethyl (2S,3R,5R,6R,8S)-3-benzoyloxy-6,8-dimethyl-2-[(2S,4R)-4-methyl-6-oxooxan-2-yl]-1-oxa-10-azaspiro[4.5]decane-10-carboxylate

C29H43NO7Si — CID 11307308

IUPAC2-trimethylsilylethyl (2S,3R,5R,6R,8S)-3-benzoyloxy-6,8-dimethyl-2-[(2S,4R)-4-methyl-6-oxooxan-2-yl]-1-oxa-10-azaspiro[4.5]decane-10-carboxylate
SMILESC[C@H]1CC(=O)O[C@H]([C@@H]2O[C@]3(C[C@H]2OC(=O)c2ccccc2)[C@H](C)C[C@H](C)CN3C(=O)OCC[Si](C)(C)C)C1
InChIInChI=1S/C29H43NO7Si/c1-19-15-23(35-25(31)16-19)26-24(36-27(32)22-10-8-7-9-11-22)17-29(37-26)21(3)14-20(2)18-30(29)28(33)34-12-13-38(4,5)6/h7-11,19-21,23-24,26H,12-18H2,1-6H3/t19-,20+,21-,23+,24-,26+,29-/m1/s1
InChIKeyXFICCBIYDVCXOU-WLULYSPVSA-N
MW545.75 g/mol
LogP5.49
Rot. Bonds6

About 2-trimethylsilylethyl (2S,3R,5R,6R,8S)-3-benzoyloxy-6,8-dimethyl-2-[(2S,4R)-4-methyl-6-oxooxan-2-yl]-1-oxa-10-azaspiro[4.5]decane-10-carboxylate

2-trimethylsilylethyl (2S,3R,5R,6R,8S)-3-benzoyloxy-6,8-dimethyl-2-[(2S,4R)-4-methyl-6-oxooxan-2-yl]-1-oxa-10-azaspiro[4.5]decane-10-carboxylate (PubChem CID 11307308) has the molecular formula C29H43NO7Si and a molecular weight of 545.75 g/mol. Its IUPAC name is 2-trimethylsilylethyl (2S,3R,5R,6R,8S)-3-benzoyloxy-6,8-dimethyl-2-[(2S,4R)-4-methyl-6-oxooxan-2-yl]-1-oxa-10-azaspiro[4.5]decane-10-carboxylate.

Molecular Properties

Compound Name2-trimethylsilylethyl (2S,3R,5R,6R,8S)-3-benzoyloxy-6,8-dimethyl-2-[(2S,4R)-4-methyl-6-oxooxan-2-yl]-1-oxa-10-azaspiro[4.5]decane-10-carboxylate
PubChem CID11307308
Molecular FormulaC29H43NO7Si
Molecular Weight545.75 g/mol
Exact Mass545.28
IUPAC Name2-trimethylsilylethyl (2S,3R,5R,6R,8S)-3-benzoyloxy-6,8-dimethyl-2-[(2S,4R)-4-methyl-6-oxooxan-2-yl]-1-oxa-10-azaspiro[4.5]decane-10-carboxylate
SMILESC[C@H]1CC(=O)O[C@H]([C@@H]2O[C@]3(C[C@H]2OC(=O)c2ccccc2)[C@H](C)C[C@H](C)CN3C(=O)OCC[Si](C)(C)C)C1
InChIInChI=1S/C29H43NO7Si/c1-19-15-23(35-25(31)16-19)26-24(36-27(32)22-10-8-7-9-11-22)17-29(37-26)21(3)14-20(2)18-30(29)28(33)34-12-13-38(4,5)6/h7-11,19-21,23-24,26H,12-18H2,1-6H3/t19-,20+,21-,23+,24-,26+,29-/m1/s1
InChIKeyXFICCBIYDVCXOU-WLULYSPVSA-N
XLogP5.49
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.75
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 2-trimethylsilylethyl (2S,3R,5R,6R,8S)-3-benzoyloxy-6,8-dimethyl-2-[(2S,4R)-4-methyl-6-oxooxan-2-yl]-1-oxa-10-azaspiro[4.5]decane-10-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-trimethylsilylethyl (2S,3R,5R,6R,8S)-3-benzoyloxy-6,8-dimethyl-2-[(2S,4R)-4-methyl-6-oxooxan-2-yl]-1-oxa-10-azaspiro[4.5]decane-10-carboxylate?
The IUPAC name of 2-trimethylsilylethyl (2S,3R,5R,6R,8S)-3-benzoyloxy-6,8-dimethyl-2-[(2S,4R)-4-methyl-6-oxooxan-2-yl]-1-oxa-10-azaspiro[4.5]decane-10-carboxylate (CID 11307308) is 2-trimethylsilylethyl (2S,3R,5R,6R,8S)-3-benzoyloxy-6,8-dimethyl-2-[(2S,4R)-4-methyl-6-oxooxan-2-yl]-1-oxa-10-azaspiro[4.5]decane-10-carboxylate.
What is the SMILES notation for 2-trimethylsilylethyl (2S,3R,5R,6R,8S)-3-benzoyloxy-6,8-dimethyl-2-[(2S,4R)-4-methyl-6-oxooxan-2-yl]-1-oxa-10-azaspiro[4.5]decane-10-carboxylate?
The canonical SMILES for 2-trimethylsilylethyl (2S,3R,5R,6R,8S)-3-benzoyloxy-6,8-dimethyl-2-[(2S,4R)-4-methyl-6-oxooxan-2-yl]-1-oxa-10-azaspiro[4.5]decane-10-carboxylate is C[C@H]1CC(=O)O[C@H]([C@@H]2O[C@]3(C[C@H]2OC(=O)c2ccccc2)[C@H](C)C[C@H](C)CN3C(=O)OCC[Si](C)(C)C)C1.
What is the InChIKey of 2-trimethylsilylethyl (2S,3R,5R,6R,8S)-3-benzoyloxy-6,8-dimethyl-2-[(2S,4R)-4-methyl-6-oxooxan-2-yl]-1-oxa-10-azaspiro[4.5]decane-10-carboxylate?
The InChIKey is XFICCBIYDVCXOU-WLULYSPVSA-N. The full InChI is InChI=1S/C29H43NO7Si/c1-19-15-23(35-25(31)16-19)26-24(36-27(32)22-10-8-7-9-11-22)17-29(37-26)21(3)14-20(2)18-30(29)28(33)34-12-13-38(4,5)6/h7-11,19-21,23-24,26H,12-18H2,1-6H3/t19-,20+,21-,23+,24-,26+,29-/m1/s1.
What are the key properties of 2-trimethylsilylethyl (2S,3R,5R,6R,8S)-3-benzoyloxy-6,8-dimethyl-2-[(2S,4R)-4-methyl-6-oxooxan-2-yl]-1-oxa-10-azaspiro[4.5]decane-10-carboxylate?
2-trimethylsilylethyl (2S,3R,5R,6R,8S)-3-benzoyloxy-6,8-dimethyl-2-[(2S,4R)-4-methyl-6-oxooxan-2-yl]-1-oxa-10-azaspiro[4.5]decane-10-carboxylate has a molecular weight of 545.75 g/mol, XLogP of 5.49, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-trimethylsilylethyl (2S,3R,5R,6R,8S)-3-benzoyloxy-6,8-dimethyl-2-[(2S,4R)-4-methyl-6-oxooxan-2-yl]-1-oxa-10-azaspiro[4.5]decane-10-carboxylate is sourced from PubChem (CID 11307308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).