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

C43H57ClF3NO5Si — CID 139262810

IUPACethyl (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
SMILESCCOC(=O)/C(C)=C/C[C@H]1CCC[C@]2(CCC[C@@H]2[C@@H](C)/C=C/[C@@H](O)/C=C(\Cl)CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)N1C(=O)C(F)(F)F
InChIInChI=1S/C43H57ClF3NO5Si/c1-7-52-39(50)32(3)22-24-34-16-14-27-42(48(34)40(51)43(45,46)47)28-15-21-38(42)31(2)23-25-35(49)30-33(44)26-29-53-54(41(4,5)6,36-17-10-8-11-18-36)37-19-12-9-13-20-37/h8-13,17-20,22-23,25,30-31,34-35,38,49H,7,14-16,21,24,26-29H2,1-6H3/b25-23+,32-22+,33-30-/t31-,34+,35+,38+,42+/m0/s1
InChIKeyKDZJYYWABQKIHD-RYCZGOPCSA-N
MW788.46 g/mol
LogP9.01
Rot. Bonds14

About 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

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 (PubChem CID 139262810) has the molecular formula C43H57ClF3NO5Si and a molecular weight of 788.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID139262810
Molecular FormulaC43H57ClF3NO5Si
Molecular Weight788.46 g/mol
Exact Mass787.36
IUPAC Nameethyl (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
SMILESCCOC(=O)/C(C)=C/C[C@H]1CCC[C@]2(CCC[C@@H]2[C@@H](C)/C=C/[C@@H](O)/C=C(\Cl)CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)N1C(=O)C(F)(F)F
InChIInChI=1S/C43H57ClF3NO5Si/c1-7-52-39(50)32(3)22-24-34-16-14-27-42(48(34)40(51)43(45,46)47)28-15-21-38(42)31(2)23-25-35(49)30-33(44)26-29-53-54(41(4,5)6,36-17-10-8-11-18-36)37-19-12-9-13-20-37/h8-13,17-20,22-23,25,30-31,34-35,38,49H,7,14-16,21,24,26-29H2,1-6H3/b25-23+,32-22+,33-30-/t31-,34+,35+,38+,42+/m0/s1
InChIKeyKDZJYYWABQKIHD-RYCZGOPCSA-N
XLogP9.01
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.46
LogP ≤ 59.01
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

ethyl (E)-4-[(4R,5S,7R)-4-[(2S)-4-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-6-(2,2,2-trifluoroacetyl)-6-azaspiro[4.5]decan-7-yl]-2-methylbut-2-enoate
CID 17753508
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
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)/C(C)=C/C[C@H]1CCC[C@]2(CCC[C@@H]2[C@@H](C)/C=C/[C@@H](O)/C=C(\Cl)CCO[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)-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?
The InChIKey is KDZJYYWABQKIHD-RYCZGOPCSA-N. The full InChI is InChI=1S/C43H57ClF3NO5Si/c1-7-52-39(50)32(3)22-24-34-16-14-27-42(48(34)40(51)43(45,46)47)28-15-21-38(42)31(2)23-25-35(49)30-33(44)26-29-53-54(41(4,5)6,36-17-10-8-11-18-36)37-19-12-9-13-20-37/h8-13,17-20,22-23,25,30-31,34-35,38,49H,7,14-16,21,24,26-29H2,1-6H3/b25-23+,32-22+,33-30-/t31-,34+,35+,38+,42+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 788.46 g/mol, XLogP of 9.01, 14 rotatable bonds, 1 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)-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 is sourced from PubChem (CID 139262810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).