(4R,7S,8S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-5,5-dihydroxy-2,6-dioxo-1-phenylmethoxy-7,9-bis(trimethylsilyloxy)-1-azaspiro[3.5]nonane-7-carbonitrile

C28H46N2O8Si3 — CID 69241802

IUPAC(4R,7S,8S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-5,5-dihydroxy-2,6-dioxo-1-phenylmethoxy-7,9-bis(trimethylsilyloxy)-1-azaspiro[3.5]nonane-7-carbonitrile
SMILESCC(C)(C)[Si](C)(C)O[C@H]1[C@@H](O[Si](C)(C)C)[C@]2(CC(=O)N2OCc2ccccc2)C(O)(O)C(=O)[C@@]1(C#N)O[Si](C)(C)C
InChIInChI=1S/C28H46N2O8Si3/c1-25(2,3)41(10,11)37-22-23(36-39(4,5)6)27(17-21(31)30(27)35-18-20-15-13-12-14-16-20)28(33,34)24(32)26(22,19-29)38-40(7,8)9/h12-16,22-23,33-34H,17-18H2,1-11H3/t22-,23+,26-,27+/m0/s1
InChIKeyVGZHZWRGIGAQAL-AYFYORAVSA-N
MW622.94 g/mol
LogP4.08
Rot. Bonds9

About (4R,7S,8S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-5,5-dihydroxy-2,6-dioxo-1-phenylmethoxy-7,9-bis(trimethylsilyloxy)-1-azaspiro[3.5]nonane-7-carbonitrile

(4R,7S,8S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-5,5-dihydroxy-2,6-dioxo-1-phenylmethoxy-7,9-bis(trimethylsilyloxy)-1-azaspiro[3.5]nonane-7-carbonitrile (PubChem CID 69241802) has the molecular formula C28H46N2O8Si3 and a molecular weight of 622.94 g/mol. Its IUPAC name is (4R,7S,8S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-5,5-dihydroxy-2,6-dioxo-1-phenylmethoxy-7,9-bis(trimethylsilyloxy)-1-azaspiro[3.5]nonane-7-carbonitrile.

Molecular Properties

Compound Name(4R,7S,8S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-5,5-dihydroxy-2,6-dioxo-1-phenylmethoxy-7,9-bis(trimethylsilyloxy)-1-azaspiro[3.5]nonane-7-carbonitrile
PubChem CID69241802
Molecular FormulaC28H46N2O8Si3
Molecular Weight622.94 g/mol
Exact Mass622.26
IUPAC Name(4R,7S,8S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-5,5-dihydroxy-2,6-dioxo-1-phenylmethoxy-7,9-bis(trimethylsilyloxy)-1-azaspiro[3.5]nonane-7-carbonitrile
SMILESCC(C)(C)[Si](C)(C)O[C@H]1[C@@H](O[Si](C)(C)C)[C@]2(CC(=O)N2OCc2ccccc2)C(O)(O)C(=O)[C@@]1(C#N)O[Si](C)(C)C
InChIInChI=1S/C28H46N2O8Si3/c1-25(2,3)41(10,11)37-22-23(36-39(4,5)6)27(17-21(31)30(27)35-18-20-15-13-12-14-16-20)28(33,34)24(32)26(22,19-29)38-40(7,8)9/h12-16,22-23,33-34H,17-18H2,1-11H3/t22-,23+,26-,27+/m0/s1
InChIKeyVGZHZWRGIGAQAL-AYFYORAVSA-N
XLogP4.08
TPSA138.55 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.94
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(4R,5S,6S,7R,8R,9S)-6-[tert-butyl(dimethyl)silyl]oxy-7,9-dihydroxy-2-oxo-1-phenylmethoxy-5,8-bis(trimethylsilyloxy)-1-azaspiro[3.5]nonane-7-carbonitrile
CID 58668363
(4R,5S,6S,7R)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-1-phenylmethoxy-5-trimethylsilyloxy-1-azaspiro[3.5]non-8-en-2-one
CID 69241668
[(6R,7S,8S,9S)-7-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-4'-oxo-1'-phenylmethoxy-2,2,4,4-tetra(propan-2-yl)-8-trimethylsilyloxyspiro[5a,7,8,9a-tetrahydrobenzo[f][1,3,5,2,4]trioxadisilepine-9,2'-azetidine]-6-yl]methyl benzoate
CID 59843778
(4R,5R,6S)-6-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-1-phenylmethoxy-5-trimethylsilyloxy-1-azaspiro[3.5]non-8-ene-2,7-dione
CID 89323704
(4R,5R,6S,7S,8S,9S)-5,7,8-trihydroxy-6-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-7-(hydroxymethyl)-2-oxo-1-phenylmethoxy-1-azaspiro[3.5]nonane-9-carbonitrile
CID 89226795
(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-5-phenylmethoxyoxolane-3-carbonitrile
CID 10577122
1-[(5aS,6S,7R,8R,9R,9aS)-7-[tert-butyl(dimethyl)silyl]oxy-6,8-dihydroxy-4'-oxo-1'-phenylmethoxy-2,2,4,4-tetra(propan-2-yl)spiro[5a,7,8,9a-tetrahydrobenzo[f][1,3,5,2,4]trioxadisilepine-9,2'-azetidine]-6-yl]-2-phenylethane-1,2-dione
CID 69154623
[2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-1-methyl-4-phenylmethoxycyclohexyl]oxy-trimethylsilane
CID 69221975
(4R,5S,6R,7S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-1'-phenylmethoxy-5-trimethylsilyloxyspiro[4,5,7,7a-tetrahydro-1-benzofuran-6,4'-azetidine]-2,2'-dione;(4R,5S,6S,8S,9S)-6-[tert-butyl(dimethyl)silyl]oxy-8,9-dihydroxy-1-phenylmethoxy-5-trimethylsilyloxy-1-azaspiro[3.5]nonane-2,7-dione;methyl 2-(triphenyl-λ5-phosphanylidene)acetate
CID 159414086
benzyl (1S,3R,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxy-5-oxocyclohexane-1-carboxylate
CID 10052008
[(2S,3S,5R,6R)-2,6-diacetyloxy-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-phenylmethoxycyclohexyl] acetate
CID 10031871
benzyl (1R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1,5-dihydroxycyclohexane-1-carboxylate
CID 10436387

Frequently Asked Questions

What is the IUPAC name of (4R,7S,8S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-5,5-dihydroxy-2,6-dioxo-1-phenylmethoxy-7,9-bis(trimethylsilyloxy)-1-azaspiro[3.5]nonane-7-carbonitrile?
The IUPAC name of (4R,7S,8S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-5,5-dihydroxy-2,6-dioxo-1-phenylmethoxy-7,9-bis(trimethylsilyloxy)-1-azaspiro[3.5]nonane-7-carbonitrile (CID 69241802) is (4R,7S,8S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-5,5-dihydroxy-2,6-dioxo-1-phenylmethoxy-7,9-bis(trimethylsilyloxy)-1-azaspiro[3.5]nonane-7-carbonitrile.
What is the SMILES notation for (4R,7S,8S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-5,5-dihydroxy-2,6-dioxo-1-phenylmethoxy-7,9-bis(trimethylsilyloxy)-1-azaspiro[3.5]nonane-7-carbonitrile?
The canonical SMILES for (4R,7S,8S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-5,5-dihydroxy-2,6-dioxo-1-phenylmethoxy-7,9-bis(trimethylsilyloxy)-1-azaspiro[3.5]nonane-7-carbonitrile is CC(C)(C)[Si](C)(C)O[C@H]1[C@@H](O[Si](C)(C)C)[C@]2(CC(=O)N2OCc2ccccc2)C(O)(O)C(=O)[C@@]1(C#N)O[Si](C)(C)C.
What is the InChIKey of (4R,7S,8S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-5,5-dihydroxy-2,6-dioxo-1-phenylmethoxy-7,9-bis(trimethylsilyloxy)-1-azaspiro[3.5]nonane-7-carbonitrile?
The InChIKey is VGZHZWRGIGAQAL-AYFYORAVSA-N. The full InChI is InChI=1S/C28H46N2O8Si3/c1-25(2,3)41(10,11)37-22-23(36-39(4,5)6)27(17-21(31)30(27)35-18-20-15-13-12-14-16-20)28(33,34)24(32)26(22,19-29)38-40(7,8)9/h12-16,22-23,33-34H,17-18H2,1-11H3/t22-,23+,26-,27+/m0/s1.
What are the key properties of (4R,7S,8S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-5,5-dihydroxy-2,6-dioxo-1-phenylmethoxy-7,9-bis(trimethylsilyloxy)-1-azaspiro[3.5]nonane-7-carbonitrile?
(4R,7S,8S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-5,5-dihydroxy-2,6-dioxo-1-phenylmethoxy-7,9-bis(trimethylsilyloxy)-1-azaspiro[3.5]nonane-7-carbonitrile has a molecular weight of 622.94 g/mol, XLogP of 4.08, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7S,8S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-5,5-dihydroxy-2,6-dioxo-1-phenylmethoxy-7,9-bis(trimethylsilyloxy)-1-azaspiro[3.5]nonane-7-carbonitrile is sourced from PubChem (CID 69241802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).