[2-[(5S,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-oxo-8-phenyl-1,9-diazaspiro[4.5]decan-9-yl]-2-oxoethoxy]-trihydroxyphosphanium

C27H30F6N2O7P+ — CID 88978678

About [2-[(5S,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-oxo-8-phenyl-1,9-diazaspiro[4.5]decan-9-yl]-2-oxoethoxy]-trihydroxyphosphanium

[2-[(5S,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-oxo-8-phenyl-1,9-diazaspiro[4.5]decan-9-yl]-2-oxoethoxy]-trihydroxyphosphanium (PubChem CID 88978678) has the molecular formula C27H30F6N2O7P+ and a molecular weight of 639.51 g/mol. Its IUPAC name is [2-[(5S,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-oxo-8-phenyl-1,9-diazaspiro[4.5]decan-9-yl]-2-oxoethoxy]-trihydroxyphosphanium.

Molecular Properties

• Compound Name: [2-[(5S,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-oxo-8-phenyl-1,9-diazaspiro[4.5]decan-9-yl]-2-oxoethoxy]-trihydroxyphosphanium
• PubChem CID: 88978678
• Molecular Formula: C27H30F6N2O7P+
• Molecular Weight: 639.51 g/mol
• Exact Mass: 639.17
• IUPAC Name: [2-[(5S,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-oxo-8-phenyl-1,9-diazaspiro[4.5]decan-9-yl]-2-oxoethoxy]-trihydroxyphosphanium
• SMILES: C[C@@H](OC[C@@]1(c2ccccc2)CC[C@]2(CCC(=O)N2)CN1C(=O)CO[P+](O)(O)O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C27H29F6N2O7P/c1-17(18-11-20(26(28,29)30)13-21(12-18)27(31,32)33)41-16-25(19-5-3-2-4-6-19)10-9-24(8-7-22(36)34-24)15-35(25)23(37)14-42-43(38,39)40/h2-6,11-13,17,38-40H,7-10,14-16H2,1H3/p+1/t17-,24-,25-/m1/s1
• InChIKey: KOPQINZBRLAHQQ-LJXNEXSDSA-O
• XLogP: 4.64
• TPSA: 128.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	639.51
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[(5S,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-oxo-8-phenyl-1,9-diazaspiro[4.5]decan-9-yl]-2-oxoethoxy]-trihydroxyphosphanium?

The IUPAC name of [2-[(5S,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-oxo-8-phenyl-1,9-diazaspiro[4.5]decan-9-yl]-2-oxoethoxy]-trihydroxyphosphanium (CID 88978678) is [2-[(5S,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-oxo-8-phenyl-1,9-diazaspiro[4.5]decan-9-yl]-2-oxoethoxy]-trihydroxyphosphanium.

What is the SMILES notation for [2-[(5S,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-oxo-8-phenyl-1,9-diazaspiro[4.5]decan-9-yl]-2-oxoethoxy]-trihydroxyphosphanium?

The canonical SMILES for [2-[(5S,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-oxo-8-phenyl-1,9-diazaspiro[4.5]decan-9-yl]-2-oxoethoxy]-trihydroxyphosphanium is C[C@@H](OC[C@@]1(c2ccccc2)CC[C@]2(CCC(=O)N2)CN1C(=O)CO[P+](O)(O)O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of [2-[(5S,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-oxo-8-phenyl-1,9-diazaspiro[4.5]decan-9-yl]-2-oxoethoxy]-trihydroxyphosphanium?

The InChIKey is KOPQINZBRLAHQQ-LJXNEXSDSA-O. The full InChI is InChI=1S/C27H29F6N2O7P/c1-17(18-11-20(26(28,29)30)13-21(12-18)27(31,32)33)41-16-25(19-5-3-2-4-6-19)10-9-24(8-7-22(36)34-24)15-35(25)23(37)14-42-43(38,39)40/h2-6,11-13,17,38-40H,7-10,14-16H2,1H3/p+1/t17-,24-,25-/m1/s1.

What are the key properties of [2-[(5S,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-oxo-8-phenyl-1,9-diazaspiro[4.5]decan-9-yl]-2-oxoethoxy]-trihydroxyphosphanium?

[2-[(5S,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-oxo-8-phenyl-1,9-diazaspiro[4.5]decan-9-yl]-2-oxoethoxy]-trihydroxyphosphanium has a molecular weight of 639.51 g/mol, XLogP of 4.64, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(5S,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-oxo-8-phenyl-1,9-diazaspiro[4.5]decan-9-yl]-2-oxoethoxy]-trihydroxyphosphanium is sourced from PubChem (CID 88978678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).