ethyl (E)-4-[(4R,5S,7R)-4-[(2S,3E,5R,6Z)-5,9-bis[[tert-butyl(diphenyl)silyl]oxy]-7-chloronona-3,6-dien-2-yl]-6-(2,2,2-trifluoroacetyl)-6-azaspiro[4.5]decan-7-yl]-2-methylbut-2-enoate

C59H75ClF3NO5Si2 — CID 139262798

IUPACethyl (E)-4-[(4R,5S,7R)-4-[(2S,3E,5R,6Z)-5,9-bis[[tert-butyl(diphenyl)silyl]oxy]-7-chloronona-3,6-dien-2-yl]-6-(2,2,2-trifluoroacetyl)-6-azaspiro[4.5]decan-7-yl]-2-methylbut-2-enoate
SMILESCCOC(=O)/C(C)=C/C[C@H]1CCC[C@]2(CCC[C@@H]2[C@@H](C)/C=C/[C@H](/C=C(\Cl)CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)N1C(=O)C(F)(F)F
InChIInChI=1S/C59H75ClF3NO5Si2/c1-10-67-54(65)45(3)35-37-47-25-23-40-58(64(47)55(66)59(61,62)63)41-24-34-53(58)44(2)36-38-48(69-71(57(7,8)9,51-30-19-13-20-31-51)52-32-21-14-22-33-52)43-46(60)39-42-68-70(56(4,5)6,49-26-15-11-16-27-49)50-28-17-12-18-29-50/h11-22,26-33,35-36,38,43-44,47-48,53H,10,23-25,34,37,39-42H2,1-9H3/b38-36+,45-35+,46-43-/t44-,47+,48+,53+,58+/m0/s1
InChIKeyISNDUUVULDZPTI-MAANXZPUSA-N
MW1026.87 g/mol
LogP12.60
Rot. Bonds18

About ethyl (E)-4-[(4R,5S,7R)-4-[(2S,3E,5R,6Z)-5,9-bis[[tert-butyl(diphenyl)silyl]oxy]-7-chloronona-3,6-dien-2-yl]-6-(2,2,2-trifluoroacetyl)-6-azaspiro[4.5]decan-7-yl]-2-methylbut-2-enoate

ethyl (E)-4-[(4R,5S,7R)-4-[(2S,3E,5R,6Z)-5,9-bis[[tert-butyl(diphenyl)silyl]oxy]-7-chloronona-3,6-dien-2-yl]-6-(2,2,2-trifluoroacetyl)-6-azaspiro[4.5]decan-7-yl]-2-methylbut-2-enoate (PubChem CID 139262798) has the molecular formula C59H75ClF3NO5Si2 and a molecular weight of 1026.87 g/mol. Its IUPAC name is ethyl (E)-4-[(4R,5S,7R)-4-[(2S,3E,5R,6Z)-5,9-bis[[tert-butyl(diphenyl)silyl]oxy]-7-chloronona-3,6-dien-2-yl]-6-(2,2,2-trifluoroacetyl)-6-azaspiro[4.5]decan-7-yl]-2-methylbut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-[(4R,5S,7R)-4-[(2S,3E,5R,6Z)-5,9-bis[[tert-butyl(diphenyl)silyl]oxy]-7-chloronona-3,6-dien-2-yl]-6-(2,2,2-trifluoroacetyl)-6-azaspiro[4.5]decan-7-yl]-2-methylbut-2-enoate
PubChem CID139262798
Molecular FormulaC59H75ClF3NO5Si2
Molecular Weight1026.87 g/mol
Exact Mass1025.48
IUPAC Nameethyl (E)-4-[(4R,5S,7R)-4-[(2S,3E,5R,6Z)-5,9-bis[[tert-butyl(diphenyl)silyl]oxy]-7-chloronona-3,6-dien-2-yl]-6-(2,2,2-trifluoroacetyl)-6-azaspiro[4.5]decan-7-yl]-2-methylbut-2-enoate
SMILESCCOC(=O)/C(C)=C/C[C@H]1CCC[C@]2(CCC[C@@H]2[C@@H](C)/C=C/[C@H](/C=C(\Cl)CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)N1C(=O)C(F)(F)F
InChIInChI=1S/C59H75ClF3NO5Si2/c1-10-67-54(65)45(3)35-37-47-25-23-40-58(64(47)55(66)59(61,62)63)41-24-34-53(58)44(2)36-38-48(69-71(57(7,8)9,51-30-19-13-20-31-51)52-32-21-14-22-33-52)43-46(60)39-42-68-70(56(4,5)6,49-26-15-11-16-27-49)50-28-17-12-18-29-50/h11-22,26-33,35-36,38,43-44,47-48,53H,10,23-25,34,37,39-42H2,1-9H3/b38-36+,45-35+,46-43-/t44-,47+,48+,53+,58+/m0/s1
InChIKeyISNDUUVULDZPTI-MAANXZPUSA-N
XLogP12.60
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001026.87
LogP ≤ 512.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (E)-4-[(4R,5S,7R)-4-[(2S,3E,5R,6Z)-5,9-bis[[tert-butyl(diphenyl)silyl]oxy]-7-chloronona-3,6-dien-2-yl]-6-(2,2,2-trifluoroacetyl)-6-azaspiro[4.5]decan-7-yl]-2-methylbut-2-enoate with MolForge

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Related Compounds

ethyl (E)-4-[(4R,5S,7R)-4-[(2S,3E,5R,6Z)-5-[tert-butyl(dimethyl)silyl]oxy-9-[tert-butyl(diphenyl)silyl]oxy-7-chloronona-3,6-dien-2-yl]-6-(2,2,2-trifluoroacetyl)-6-azaspiro[4.5]decan-7-yl]-2-methylbut-2-enoate
CID 17753628
1-[(4R,5S,7R)-4-[(2S,3E,5R,6Z)-5,9-bis[[tert-butyl(diphenyl)silyl]oxy]-7-chloronona-3,6-dien-2-yl]-7-(3-hydroxypropyl)-6-azaspiro[4.5]decan-6-yl]-2,2,2-trifluoroethanone
CID 139262775
ethyl (E)-4-[(4R,5S,7R)-4-[(2S,3E,5R,6Z)-9-[tert-butyl(diphenyl)silyl]oxy-7-chloro-5-hydroxynona-3,6-dien-2-yl]-6-(2,2,2-trifluoroacetyl)-6-azaspiro[4.5]decan-7-yl]-2-methylbut-2-enoate
CID 139262810
methyl 2-[[(4R,5S,7R)-4-[(2S,3E,5R,6Z)-5,9-bis[[tert-butyl(diphenyl)silyl]oxy]-7-chloronona-3,6-dien-2-yl]-7-prop-2-enyl-6-azaspiro[4.5]decan-6-yl]methyl]prop-2-enoate
CID 139262774
methyl (2'R,6S,9aR)-2'-[(2S,3E,5R,6Z)-5,9-bis[[tert-butyl(diphenyl)silyl]oxy]-7-chloronona-3,6-dien-2-yl]spiro[1,4,7,8,9,9a-hexahydroquinolizine-6,1'-cyclopentane]-3-carboxylate
CID 139262779
ethyl (Z)-4-[(4R,5S,7R)-4-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-6-(2,2,2-trifluoroacetyl)-6-azaspiro[4.5]decan-7-yl]-2-methylbut-2-enoate
CID 11227592
ethyl (E)-4-[(4R,5S,7R)-4-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-6-(2,2,2-trifluoroacetyl)-6-azaspiro[4.5]decan-7-yl]-2-methylbut-2-enoate
CID 11585516
ethyl (E)-4-[(4R,5R,7R)-4-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-6-(2,2,2-trifluoroacetyl)-6-azaspiro[4.5]decan-7-yl]-2-methylbut-2-enoate
CID 101346089
1-[(5R,7R)-4-[(2S,3E)-5,9-bis[[tert-butyl(diphenyl)silyl]oxy]-7-chloronona-3,6-dien-2-yl]-7-(3-hydroxypropyl)-6-azaspiro[4.5]decan-6-yl]-2,2,2-trifluoroethanone
CID 177633408

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-[(4R,5S,7R)-4-[(2S,3E,5R,6Z)-5,9-bis[[tert-butyl(diphenyl)silyl]oxy]-7-chloronona-3,6-dien-2-yl]-6-(2,2,2-trifluoroacetyl)-6-azaspiro[4.5]decan-7-yl]-2-methylbut-2-enoate?
The IUPAC name of ethyl (E)-4-[(4R,5S,7R)-4-[(2S,3E,5R,6Z)-5,9-bis[[tert-butyl(diphenyl)silyl]oxy]-7-chloronona-3,6-dien-2-yl]-6-(2,2,2-trifluoroacetyl)-6-azaspiro[4.5]decan-7-yl]-2-methylbut-2-enoate (CID 139262798) is ethyl (E)-4-[(4R,5S,7R)-4-[(2S,3E,5R,6Z)-5,9-bis[[tert-butyl(diphenyl)silyl]oxy]-7-chloronona-3,6-dien-2-yl]-6-(2,2,2-trifluoroacetyl)-6-azaspiro[4.5]decan-7-yl]-2-methylbut-2-enoate.
What is the SMILES notation for ethyl (E)-4-[(4R,5S,7R)-4-[(2S,3E,5R,6Z)-5,9-bis[[tert-butyl(diphenyl)silyl]oxy]-7-chloronona-3,6-dien-2-yl]-6-(2,2,2-trifluoroacetyl)-6-azaspiro[4.5]decan-7-yl]-2-methylbut-2-enoate?
The canonical SMILES for ethyl (E)-4-[(4R,5S,7R)-4-[(2S,3E,5R,6Z)-5,9-bis[[tert-butyl(diphenyl)silyl]oxy]-7-chloronona-3,6-dien-2-yl]-6-(2,2,2-trifluoroacetyl)-6-azaspiro[4.5]decan-7-yl]-2-methylbut-2-enoate is CCOC(=O)/C(C)=C/C[C@H]1CCC[C@]2(CCC[C@@H]2[C@@H](C)/C=C/[C@H](/C=C(\Cl)CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)N1C(=O)C(F)(F)F.
What is the InChIKey of ethyl (E)-4-[(4R,5S,7R)-4-[(2S,3E,5R,6Z)-5,9-bis[[tert-butyl(diphenyl)silyl]oxy]-7-chloronona-3,6-dien-2-yl]-6-(2,2,2-trifluoroacetyl)-6-azaspiro[4.5]decan-7-yl]-2-methylbut-2-enoate?
The InChIKey is ISNDUUVULDZPTI-MAANXZPUSA-N. The full InChI is InChI=1S/C59H75ClF3NO5Si2/c1-10-67-54(65)45(3)35-37-47-25-23-40-58(64(47)55(66)59(61,62)63)41-24-34-53(58)44(2)36-38-48(69-71(57(7,8)9,51-30-19-13-20-31-51)52-32-21-14-22-33-52)43-46(60)39-42-68-70(56(4,5)6,49-26-15-11-16-27-49)50-28-17-12-18-29-50/h11-22,26-33,35-36,38,43-44,47-48,53H,10,23-25,34,37,39-42H2,1-9H3/b38-36+,45-35+,46-43-/t44-,47+,48+,53+,58+/m0/s1.
What are the key properties of ethyl (E)-4-[(4R,5S,7R)-4-[(2S,3E,5R,6Z)-5,9-bis[[tert-butyl(diphenyl)silyl]oxy]-7-chloronona-3,6-dien-2-yl]-6-(2,2,2-trifluoroacetyl)-6-azaspiro[4.5]decan-7-yl]-2-methylbut-2-enoate?
ethyl (E)-4-[(4R,5S,7R)-4-[(2S,3E,5R,6Z)-5,9-bis[[tert-butyl(diphenyl)silyl]oxy]-7-chloronona-3,6-dien-2-yl]-6-(2,2,2-trifluoroacetyl)-6-azaspiro[4.5]decan-7-yl]-2-methylbut-2-enoate has a molecular weight of 1026.87 g/mol, XLogP of 12.60, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-[(4R,5S,7R)-4-[(2S,3E,5R,6Z)-5,9-bis[[tert-butyl(diphenyl)silyl]oxy]-7-chloronona-3,6-dien-2-yl]-6-(2,2,2-trifluoroacetyl)-6-azaspiro[4.5]decan-7-yl]-2-methylbut-2-enoate is sourced from PubChem (CID 139262798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).