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

C55H71ClF3NO4Si2 — CID 139262775

IUPAC1-[(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
SMILESC[C@@H](/C=C/[C@H](/C=C(\Cl)CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H]1CCC[C@]12CCC[C@H](CCCO)N2C(=O)C(F)(F)F
InChIInChI=1S/C55H71ClF3NO4Si2/c1-42(50-33-21-38-54(50)37-20-23-44(24-22-39-61)60(54)51(62)55(57,58)59)34-35-45(64-66(53(5,6)7,48-29-16-10-17-30-48)49-31-18-11-19-32-49)41-43(56)36-40-63-65(52(2,3)4,46-25-12-8-13-26-46)47-27-14-9-15-28-47/h8-19,25-32,34-35,41-42,44-45,50,61H,20-24,33,36-40H2,1-7H3/b35-34+,43-41-/t42-,44+,45+,50+,54+/m0/s1
InChIKeyOXHNLPXAASWLRP-HUXSECHWSA-N
MW958.80 g/mol
LogP11.47
Rot. Bonds17

About 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

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 (PubChem CID 139262775) has the molecular formula C55H71ClF3NO4Si2 and a molecular weight of 958.80 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID139262775
Molecular FormulaC55H71ClF3NO4Si2
Molecular Weight958.80 g/mol
Exact Mass957.46
IUPAC Name1-[(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
SMILESC[C@@H](/C=C/[C@H](/C=C(\Cl)CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H]1CCC[C@]12CCC[C@H](CCCO)N2C(=O)C(F)(F)F
InChIInChI=1S/C55H71ClF3NO4Si2/c1-42(50-33-21-38-54(50)37-20-23-44(24-22-39-61)60(54)51(62)55(57,58)59)34-35-45(64-66(53(5,6)7,48-29-16-10-17-30-48)49-31-18-11-19-32-49)41-43(56)36-40-63-65(52(2,3)4,46-25-12-8-13-26-46)47-27-14-9-15-28-47/h8-19,25-32,34-35,41-42,44-45,50,61H,20-24,33,36-40H2,1-7H3/b35-34+,43-41-/t42-,44+,45+,50+,54+/m0/s1
InChIKeyOXHNLPXAASWLRP-HUXSECHWSA-N
XLogP11.47
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500958.80
LogP ≤ 511.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H](/C=C/[C@H](/C=C(\Cl)CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H]1CCC[C@]12CCC[C@H](CCCO)N2C(=O)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is OXHNLPXAASWLRP-HUXSECHWSA-N. The full InChI is InChI=1S/C55H71ClF3NO4Si2/c1-42(50-33-21-38-54(50)37-20-23-44(24-22-39-61)60(54)51(62)55(57,58)59)34-35-45(64-66(53(5,6)7,48-29-16-10-17-30-48)49-31-18-11-19-32-49)41-43(56)36-40-63-65(52(2,3)4,46-25-12-8-13-26-46)47-27-14-9-15-28-47/h8-19,25-32,34-35,41-42,44-45,50,61H,20-24,33,36-40H2,1-7H3/b35-34+,43-41-/t42-,44+,45+,50+,54+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 958.80 g/mol, XLogP of 11.47, 17 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139262775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).