(4R,5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-7-methylidene-1-phenylmethoxy-5-trimethylsilyloxy-1-azaspiro[3.5]non-8-en-2-one

C25H39NO4Si2 — CID 58668336

IUPAC(4R,5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-7-methylidene-1-phenylmethoxy-5-trimethylsilyloxy-1-azaspiro[3.5]non-8-en-2-one
SMILESC=C1C=C[C@]2(CC(=O)N2OCc2ccccc2)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H39NO4Si2/c1-19-15-16-25(17-21(27)26(25)28-18-20-13-11-10-12-14-20)23(30-31(5,6)7)22(19)29-32(8,9)24(2,3)4/h10-16,22-23H,1,17-18H2,2-9H3/t22-,23-,25+/m1/s1
InChIKeyOERORINZQMVWOS-OYRHQHFDSA-N
MW473.76 g/mol
LogP5.83
Rot. Bonds7

About (4R,5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-7-methylidene-1-phenylmethoxy-5-trimethylsilyloxy-1-azaspiro[3.5]non-8-en-2-one

(4R,5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-7-methylidene-1-phenylmethoxy-5-trimethylsilyloxy-1-azaspiro[3.5]non-8-en-2-one (PubChem CID 58668336) has the molecular formula C25H39NO4Si2 and a molecular weight of 473.76 g/mol. Its IUPAC name is (4R,5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-7-methylidene-1-phenylmethoxy-5-trimethylsilyloxy-1-azaspiro[3.5]non-8-en-2-one.

Molecular Properties

Compound Name(4R,5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-7-methylidene-1-phenylmethoxy-5-trimethylsilyloxy-1-azaspiro[3.5]non-8-en-2-one
PubChem CID58668336
Molecular FormulaC25H39NO4Si2
Molecular Weight473.76 g/mol
Exact Mass473.24
IUPAC Name(4R,5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-7-methylidene-1-phenylmethoxy-5-trimethylsilyloxy-1-azaspiro[3.5]non-8-en-2-one
SMILESC=C1C=C[C@]2(CC(=O)N2OCc2ccccc2)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H39NO4Si2/c1-19-15-16-25(17-21(27)26(25)28-18-20-13-11-10-12-14-20)23(30-31(5,6)7)22(19)29-32(8,9)24(2,3)4/h10-16,22-23H,1,17-18H2,2-9H3/t22-,23-,25+/m1/s1
InChIKeyOERORINZQMVWOS-OYRHQHFDSA-N
XLogP5.83
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.76
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R,5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-7-methylidene-1-phenylmethoxy-5-trimethylsilyloxy-1-azaspiro[3.5]non-8-en-2-one?
The IUPAC name of (4R,5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-7-methylidene-1-phenylmethoxy-5-trimethylsilyloxy-1-azaspiro[3.5]non-8-en-2-one (CID 58668336) is (4R,5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-7-methylidene-1-phenylmethoxy-5-trimethylsilyloxy-1-azaspiro[3.5]non-8-en-2-one.
What is the SMILES notation for (4R,5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-7-methylidene-1-phenylmethoxy-5-trimethylsilyloxy-1-azaspiro[3.5]non-8-en-2-one?
The canonical SMILES for (4R,5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-7-methylidene-1-phenylmethoxy-5-trimethylsilyloxy-1-azaspiro[3.5]non-8-en-2-one is C=C1C=C[C@]2(CC(=O)N2OCc2ccccc2)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (4R,5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-7-methylidene-1-phenylmethoxy-5-trimethylsilyloxy-1-azaspiro[3.5]non-8-en-2-one?
The InChIKey is OERORINZQMVWOS-OYRHQHFDSA-N. The full InChI is InChI=1S/C25H39NO4Si2/c1-19-15-16-25(17-21(27)26(25)28-18-20-13-11-10-12-14-20)23(30-31(5,6)7)22(19)29-32(8,9)24(2,3)4/h10-16,22-23H,1,17-18H2,2-9H3/t22-,23-,25+/m1/s1.
What are the key properties of (4R,5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-7-methylidene-1-phenylmethoxy-5-trimethylsilyloxy-1-azaspiro[3.5]non-8-en-2-one?
(4R,5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-7-methylidene-1-phenylmethoxy-5-trimethylsilyloxy-1-azaspiro[3.5]non-8-en-2-one has a molecular weight of 473.76 g/mol, XLogP of 5.83, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-7-methylidene-1-phenylmethoxy-5-trimethylsilyloxy-1-azaspiro[3.5]non-8-en-2-one is sourced from PubChem (CID 58668336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).