(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

C28H48N2O7Si3 — CID 58668363

IUPAC(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
SMILESCC(C)(C)[Si](C)(C)O[C@H]1[C@@H](O[Si](C)(C)C)[C@@]2(CC(=O)N2OCc2ccccc2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@]1(O)C#N
InChIInChI=1S/C28H48N2O7Si3/c1-26(2,3)40(10,11)37-25-24(36-39(7,8)9)27(22(32)23(28(25,33)19-29)35-38(4,5)6)17-21(31)30(27)34-18-20-15-13-12-14-16-20/h12-16,22-25,32-33H,17-18H2,1-11H3/t22-,23-,24-,25+,27-,28-/m1/s1
InChIKeyKNGVFJVRYPVHIG-ZXTBQGJSSA-N
MW608.96 g/mol
LogP4.55
Rot. Bonds9

About (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

(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 (PubChem CID 58668363) has the molecular formula C28H48N2O7Si3 and a molecular weight of 608.96 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID58668363
Molecular FormulaC28H48N2O7Si3
Molecular Weight608.96 g/mol
Exact Mass608.28
IUPAC Name(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
SMILESCC(C)(C)[Si](C)(C)O[C@H]1[C@@H](O[Si](C)(C)C)[C@@]2(CC(=O)N2OCc2ccccc2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@]1(O)C#N
InChIInChI=1S/C28H48N2O7Si3/c1-26(2,3)40(10,11)37-25-24(36-39(7,8)9)27(22(32)23(28(25,33)19-29)35-38(4,5)6)17-21(31)30(27)34-18-20-15-13-12-14-16-20/h12-16,22-25,32-33H,17-18H2,1-11H3/t22-,23-,24-,25+,27-,28-/m1/s1
InChIKeyKNGVFJVRYPVHIG-ZXTBQGJSSA-N
XLogP4.55
TPSA121.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.96
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)(C)[Si](C)(C)O[C@H]1[C@@H](O[Si](C)(C)C)[C@@]2(CC(=O)N2OCc2ccccc2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@]1(O)C#N.
What is the InChIKey of (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?
The InChIKey is KNGVFJVRYPVHIG-ZXTBQGJSSA-N. The full InChI is InChI=1S/C28H48N2O7Si3/c1-26(2,3)40(10,11)37-25-24(36-39(7,8)9)27(22(32)23(28(25,33)19-29)35-38(4,5)6)17-21(31)30(27)34-18-20-15-13-12-14-16-20/h12-16,22-25,32-33H,17-18H2,1-11H3/t22-,23-,24-,25+,27-,28-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 608.96 g/mol, XLogP of 4.55, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 58668363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).