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

C29H49NO5Si2 — CID 59843889

IUPAC(4R,5S,6S,7R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-7-ethyl-7-hydroxy-1-phenylmethoxy-1-azaspiro[3.5]non-8-en-2-one
SMILESCC[C@@]1(O)C=C[C@]2(CC(=O)N2OCc2ccccc2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C29H49NO5Si2/c1-12-29(32)19-18-28(20-23(31)30(28)33-21-22-16-14-13-15-17-22)24(34-36(8,9)26(2,3)4)25(29)35-37(10,11)27(5,6)7/h13-19,24-25,32H,12,20-21H2,1-11H3/t24-,25+,28+,29-/m1/s1
InChIKeyDZJOJSKCROAIOA-OAHLSOMRSA-N
MW547.89 g/mol
LogP6.58
Rot. Bonds8

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

(4R,5S,6S,7R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-7-ethyl-7-hydroxy-1-phenylmethoxy-1-azaspiro[3.5]non-8-en-2-one (PubChem CID 59843889) has the molecular formula C29H49NO5Si2 and a molecular weight of 547.89 g/mol. Its IUPAC name is (4R,5S,6S,7R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-7-ethyl-7-hydroxy-1-phenylmethoxy-1-azaspiro[3.5]non-8-en-2-one.

Molecular Properties

Compound Name(4R,5S,6S,7R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-7-ethyl-7-hydroxy-1-phenylmethoxy-1-azaspiro[3.5]non-8-en-2-one
PubChem CID59843889
Molecular FormulaC29H49NO5Si2
Molecular Weight547.89 g/mol
Exact Mass547.31
IUPAC Name(4R,5S,6S,7R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-7-ethyl-7-hydroxy-1-phenylmethoxy-1-azaspiro[3.5]non-8-en-2-one
SMILESCC[C@@]1(O)C=C[C@]2(CC(=O)N2OCc2ccccc2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C29H49NO5Si2/c1-12-29(32)19-18-28(20-23(31)30(28)33-21-22-16-14-13-15-17-22)24(34-36(8,9)26(2,3)4)25(29)35-37(10,11)27(5,6)7/h13-19,24-25,32H,12,20-21H2,1-11H3/t24-,25+,28+,29-/m1/s1
InChIKeyDZJOJSKCROAIOA-OAHLSOMRSA-N
XLogP6.58
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.89
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R,5S,6S,7R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-7-ethyl-7-hydroxy-1-phenylmethoxy-1-azaspiro[3.5]non-8-en-2-one?
The IUPAC name of (4R,5S,6S,7R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-7-ethyl-7-hydroxy-1-phenylmethoxy-1-azaspiro[3.5]non-8-en-2-one (CID 59843889) is (4R,5S,6S,7R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-7-ethyl-7-hydroxy-1-phenylmethoxy-1-azaspiro[3.5]non-8-en-2-one.
What is the SMILES notation for (4R,5S,6S,7R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-7-ethyl-7-hydroxy-1-phenylmethoxy-1-azaspiro[3.5]non-8-en-2-one?
The canonical SMILES for (4R,5S,6S,7R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-7-ethyl-7-hydroxy-1-phenylmethoxy-1-azaspiro[3.5]non-8-en-2-one is CC[C@@]1(O)C=C[C@]2(CC(=O)N2OCc2ccccc2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (4R,5S,6S,7R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-7-ethyl-7-hydroxy-1-phenylmethoxy-1-azaspiro[3.5]non-8-en-2-one?
The InChIKey is DZJOJSKCROAIOA-OAHLSOMRSA-N. The full InChI is InChI=1S/C29H49NO5Si2/c1-12-29(32)19-18-28(20-23(31)30(28)33-21-22-16-14-13-15-17-22)24(34-36(8,9)26(2,3)4)25(29)35-37(10,11)27(5,6)7/h13-19,24-25,32H,12,20-21H2,1-11H3/t24-,25+,28+,29-/m1/s1.
What are the key properties of (4R,5S,6S,7R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-7-ethyl-7-hydroxy-1-phenylmethoxy-1-azaspiro[3.5]non-8-en-2-one?
(4R,5S,6S,7R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-7-ethyl-7-hydroxy-1-phenylmethoxy-1-azaspiro[3.5]non-8-en-2-one has a molecular weight of 547.89 g/mol, XLogP of 6.58, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,6S,7R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-7-ethyl-7-hydroxy-1-phenylmethoxy-1-azaspiro[3.5]non-8-en-2-one is sourced from PubChem (CID 59843889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).