[(2R,3S,4R,5S)-4-acetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6,9-dioxo-1-oxa-7,10-diazaspiro[4.5]decan-3-yl] acetate

C28H34N2O8Si — CID 100969840

IUPAC[(2R,3S,4R,5S)-4-acetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6,9-dioxo-1-oxa-7,10-diazaspiro[4.5]decan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@]2(NC(=O)CNC2=O)O[C@@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C28H34N2O8Si/c1-18(31)36-24-22(38-28(25(24)37-19(2)32)26(34)29-16-23(33)30-28)17-35-39(27(3,4)5,20-12-8-6-9-13-20)21-14-10-7-11-15-21/h6-15,22,24-25H,16-17H2,1-5H3,(H,29,34)(H,30,33)/t22-,24+,25-,28+/m1/s1
InChIKeyUUOOJXDXFGCRLF-YNNKJJCMSA-N
MW554.67 g/mol
LogP0.77
Rot. Bonds7

About [(2R,3S,4R,5S)-4-acetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6,9-dioxo-1-oxa-7,10-diazaspiro[4.5]decan-3-yl] acetate

[(2R,3S,4R,5S)-4-acetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6,9-dioxo-1-oxa-7,10-diazaspiro[4.5]decan-3-yl] acetate (PubChem CID 100969840) has the molecular formula C28H34N2O8Si and a molecular weight of 554.67 g/mol. Its IUPAC name is [(2R,3S,4R,5S)-4-acetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6,9-dioxo-1-oxa-7,10-diazaspiro[4.5]decan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5S)-4-acetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6,9-dioxo-1-oxa-7,10-diazaspiro[4.5]decan-3-yl] acetate
PubChem CID100969840
Molecular FormulaC28H34N2O8Si
Molecular Weight554.67 g/mol
Exact Mass554.21
IUPAC Name[(2R,3S,4R,5S)-4-acetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6,9-dioxo-1-oxa-7,10-diazaspiro[4.5]decan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@]2(NC(=O)CNC2=O)O[C@@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C28H34N2O8Si/c1-18(31)36-24-22(38-28(25(24)37-19(2)32)26(34)29-16-23(33)30-28)17-35-39(27(3,4)5,20-12-8-6-9-13-20)21-14-10-7-11-15-21/h6-15,22,24-25H,16-17H2,1-5H3,(H,29,34)(H,30,33)/t22-,24+,25-,28+/m1/s1
InChIKeyUUOOJXDXFGCRLF-YNNKJJCMSA-N
XLogP0.77
TPSA129.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.67
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(2R,3S,4R,5S)-4-acetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6,9-dioxo-1-oxa-7,10-diazaspiro[4.5]decan-3-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5S)-4-acetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6,9-dioxo-1-oxa-7,10-diazaspiro[4.5]decan-3-yl] acetate?
The IUPAC name of [(2R,3S,4R,5S)-4-acetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6,9-dioxo-1-oxa-7,10-diazaspiro[4.5]decan-3-yl] acetate (CID 100969840) is [(2R,3S,4R,5S)-4-acetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6,9-dioxo-1-oxa-7,10-diazaspiro[4.5]decan-3-yl] acetate.
What is the SMILES notation for [(2R,3S,4R,5S)-4-acetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6,9-dioxo-1-oxa-7,10-diazaspiro[4.5]decan-3-yl] acetate?
The canonical SMILES for [(2R,3S,4R,5S)-4-acetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6,9-dioxo-1-oxa-7,10-diazaspiro[4.5]decan-3-yl] acetate is CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@]2(NC(=O)CNC2=O)O[C@@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of [(2R,3S,4R,5S)-4-acetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6,9-dioxo-1-oxa-7,10-diazaspiro[4.5]decan-3-yl] acetate?
The InChIKey is UUOOJXDXFGCRLF-YNNKJJCMSA-N. The full InChI is InChI=1S/C28H34N2O8Si/c1-18(31)36-24-22(38-28(25(24)37-19(2)32)26(34)29-16-23(33)30-28)17-35-39(27(3,4)5,20-12-8-6-9-13-20)21-14-10-7-11-15-21/h6-15,22,24-25H,16-17H2,1-5H3,(H,29,34)(H,30,33)/t22-,24+,25-,28+/m1/s1.
What are the key properties of [(2R,3S,4R,5S)-4-acetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6,9-dioxo-1-oxa-7,10-diazaspiro[4.5]decan-3-yl] acetate?
[(2R,3S,4R,5S)-4-acetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6,9-dioxo-1-oxa-7,10-diazaspiro[4.5]decan-3-yl] acetate has a molecular weight of 554.67 g/mol, XLogP of 0.77, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5S)-4-acetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6,9-dioxo-1-oxa-7,10-diazaspiro[4.5]decan-3-yl] acetate is sourced from PubChem (CID 100969840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).