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

C36H42N2O9Si — CID 10580365

IUPAC[(2R,3S,4S,5S)-4-acetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-[(4-methoxyphenyl)methyl]-6,9-dioxo-1-oxa-7,10-diazaspiro[4.5]decan-3-yl] acetate
SMILESCOc1ccc(CN2CC(=O)N[C@@]3(O[C@H](CO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)[C@H](OC(C)=O)[C@@H]3OC(C)=O)C2=O)cc1
InChIInChI=1S/C36H42N2O9Si/c1-24(39)45-32-30(23-44-48(35(3,4)5,28-13-9-7-10-14-28)29-15-11-8-12-16-29)47-36(33(32)46-25(2)40)34(42)38(22-31(41)37-36)21-26-17-19-27(43-6)20-18-26/h7-20,30,32-33H,21-23H2,1-6H3,(H,37,41)/t30-,32+,33+,36+/m1/s1
InChIKeyXNAUNEJIQUPQET-ZFTPERLRSA-N
MW674.82 g/mol
LogP2.69
Rot. Bonds10

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

[(2R,3S,4S,5S)-4-acetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-[(4-methoxyphenyl)methyl]-6,9-dioxo-1-oxa-7,10-diazaspiro[4.5]decan-3-yl] acetate (PubChem CID 10580365) has the molecular formula C36H42N2O9Si and a molecular weight of 674.82 g/mol. Its IUPAC name is [(2R,3S,4S,5S)-4-acetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-[(4-methoxyphenyl)methyl]-6,9-dioxo-1-oxa-7,10-diazaspiro[4.5]decan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,4S,5S)-4-acetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-[(4-methoxyphenyl)methyl]-6,9-dioxo-1-oxa-7,10-diazaspiro[4.5]decan-3-yl] acetate
PubChem CID10580365
Molecular FormulaC36H42N2O9Si
Molecular Weight674.82 g/mol
Exact Mass674.27
IUPAC Name[(2R,3S,4S,5S)-4-acetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-[(4-methoxyphenyl)methyl]-6,9-dioxo-1-oxa-7,10-diazaspiro[4.5]decan-3-yl] acetate
SMILESCOc1ccc(CN2CC(=O)N[C@@]3(O[C@H](CO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)[C@H](OC(C)=O)[C@@H]3OC(C)=O)C2=O)cc1
InChIInChI=1S/C36H42N2O9Si/c1-24(39)45-32-30(23-44-48(35(3,4)5,28-13-9-7-10-14-28)29-15-11-8-12-16-29)47-36(33(32)46-25(2)40)34(42)38(22-31(41)37-36)21-26-17-19-27(43-6)20-18-26/h7-20,30,32-33H,21-23H2,1-6H3,(H,37,41)/t30-,32+,33+,36+/m1/s1
InChIKeyXNAUNEJIQUPQET-ZFTPERLRSA-N
XLogP2.69
TPSA129.70 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500674.82
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Related Compounds

[(3S,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(4-methoxyphenyl)methoxy]-5,6-dimethyloxan-3-yl] acetate;iodomethane
CID 91531895
[(3aS,4R,6R,7R,7aS)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4-sulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate
CID 12000417
[(2S,3S,4R,5R)-3,4-diacetyloxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-2-yl]oxyoxolan-2-yl]methyl acetate
CID 101063849
[(2S,3R,5R)-4-acetyloxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(hydroxymethyl)oxolan-3-yl] acetate
CID 58592657
(3S,4S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-[(4-methoxyphenyl)methyl]-4-phenylmethoxypyrrolidine-2,5-dione
CID 102282449
[(3R,4S,6R)-3,5-diacetyloxy-6-[(3S,4S,6R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methoxy-5-[(4-methoxyphenyl)methoxy]-4-phenylmethoxyoxan-3-yl]oxy-2-ethenyl-4-methoxyoxan-2-yl]methyl acetate
CID 59269929
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2S,3S,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]oxyoxan-2-yl]methyl acetate
CID 101068299
4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-1-[(4-methoxyphenyl)methyl]azetidin-2-one
CID 23254557
2-hydroxy-2-[(2R)-4-[(4-methoxyphenyl)methyl]-2-methyl-3-oxomorpholin-2-yl]propanoic acid
CID 90319948
[6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(4-methoxyphenyl)methoxy]-2-methyl-5-[6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyoxan-3-yl] benzoate
CID 21020176
3-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(4-methoxyphenyl)-1,3-oxazolidin-2-one
CID 142794272
tert-butyl (2S,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(4-methoxyphenyl)-2,5-dihydropyrrole-1-carboxylate
CID 101231596

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5S)-4-acetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-[(4-methoxyphenyl)methyl]-6,9-dioxo-1-oxa-7,10-diazaspiro[4.5]decan-3-yl] acetate?
The IUPAC name of [(2R,3S,4S,5S)-4-acetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-[(4-methoxyphenyl)methyl]-6,9-dioxo-1-oxa-7,10-diazaspiro[4.5]decan-3-yl] acetate (CID 10580365) is [(2R,3S,4S,5S)-4-acetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-[(4-methoxyphenyl)methyl]-6,9-dioxo-1-oxa-7,10-diazaspiro[4.5]decan-3-yl] acetate.
What is the SMILES notation for [(2R,3S,4S,5S)-4-acetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-[(4-methoxyphenyl)methyl]-6,9-dioxo-1-oxa-7,10-diazaspiro[4.5]decan-3-yl] acetate?
The canonical SMILES for [(2R,3S,4S,5S)-4-acetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-[(4-methoxyphenyl)methyl]-6,9-dioxo-1-oxa-7,10-diazaspiro[4.5]decan-3-yl] acetate is COc1ccc(CN2CC(=O)N[C@@]3(O[C@H](CO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)[C@H](OC(C)=O)[C@@H]3OC(C)=O)C2=O)cc1.
What is the InChIKey of [(2R,3S,4S,5S)-4-acetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-[(4-methoxyphenyl)methyl]-6,9-dioxo-1-oxa-7,10-diazaspiro[4.5]decan-3-yl] acetate?
The InChIKey is XNAUNEJIQUPQET-ZFTPERLRSA-N. The full InChI is InChI=1S/C36H42N2O9Si/c1-24(39)45-32-30(23-44-48(35(3,4)5,28-13-9-7-10-14-28)29-15-11-8-12-16-29)47-36(33(32)46-25(2)40)34(42)38(22-31(41)37-36)21-26-17-19-27(43-6)20-18-26/h7-20,30,32-33H,21-23H2,1-6H3,(H,37,41)/t30-,32+,33+,36+/m1/s1.
What are the key properties of [(2R,3S,4S,5S)-4-acetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-[(4-methoxyphenyl)methyl]-6,9-dioxo-1-oxa-7,10-diazaspiro[4.5]decan-3-yl] acetate?
[(2R,3S,4S,5S)-4-acetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-[(4-methoxyphenyl)methyl]-6,9-dioxo-1-oxa-7,10-diazaspiro[4.5]decan-3-yl] acetate has a molecular weight of 674.82 g/mol, XLogP of 2.69, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5S)-4-acetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-[(4-methoxyphenyl)methyl]-6,9-dioxo-1-oxa-7,10-diazaspiro[4.5]decan-3-yl] acetate is sourced from PubChem (CID 10580365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).