(2S,3R,4S,6R)-4-(2-diethoxyphosphorylsulfanylethynyl)-3-methyl-2,6-diphenylpiperidin-4-ol

C24H30NO4PS — CID 3055781

IUPAC(2S,3R,4S,6R)-4-(2-diethoxyphosphorylsulfanylethynyl)-3-methyl-2,6-diphenylpiperidin-4-ol
SMILESCCOP(=O)(OCC)SC#C[C@]1(O)C[C@H](c2ccccc2)N[C@H](c2ccccc2)[C@H]1C
InChIInChI=1S/C24H30NO4PS/c1-4-28-30(27,29-5-2)31-17-16-24(26)18-22(20-12-8-6-9-13-20)25-23(19(24)3)21-14-10-7-11-15-21/h6-15,19,22-23,25-26H,4-5,18H2,1-3H3/t19-,22-,23+,24+/m1/s1
InChIKeyPEEFZAKQOLHLMZ-JFTIXFDTSA-N
MW459.55 g/mol
LogP5.70
Rot. Bonds7

About (2S,3R,4S,6R)-4-(2-diethoxyphosphorylsulfanylethynyl)-3-methyl-2,6-diphenylpiperidin-4-ol

(2S,3R,4S,6R)-4-(2-diethoxyphosphorylsulfanylethynyl)-3-methyl-2,6-diphenylpiperidin-4-ol (PubChem CID 3055781) has the molecular formula C24H30NO4PS and a molecular weight of 459.55 g/mol. Its IUPAC name is (2S,3R,4S,6R)-4-(2-diethoxyphosphorylsulfanylethynyl)-3-methyl-2,6-diphenylpiperidin-4-ol.

Molecular Properties

Compound Name(2S,3R,4S,6R)-4-(2-diethoxyphosphorylsulfanylethynyl)-3-methyl-2,6-diphenylpiperidin-4-ol
PubChem CID3055781
Molecular FormulaC24H30NO4PS
Molecular Weight459.55 g/mol
Exact Mass459.16
IUPAC Name(2S,3R,4S,6R)-4-(2-diethoxyphosphorylsulfanylethynyl)-3-methyl-2,6-diphenylpiperidin-4-ol
SMILESCCOP(=O)(OCC)SC#C[C@]1(O)C[C@H](c2ccccc2)N[C@H](c2ccccc2)[C@H]1C
InChIInChI=1S/C24H30NO4PS/c1-4-28-30(27,29-5-2)31-17-16-24(26)18-22(20-12-8-6-9-13-20)25-23(19(24)3)21-14-10-7-11-15-21/h6-15,19,22-23,25-26H,4-5,18H2,1-3H3/t19-,22-,23+,24+/m1/s1
InChIKeyPEEFZAKQOLHLMZ-JFTIXFDTSA-N
XLogP5.70
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.55
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,6R)-4-(2-diethoxyphosphorylsulfanylethynyl)-3-methyl-2,6-diphenylpiperidin-4-ol?
The IUPAC name of (2S,3R,4S,6R)-4-(2-diethoxyphosphorylsulfanylethynyl)-3-methyl-2,6-diphenylpiperidin-4-ol (CID 3055781) is (2S,3R,4S,6R)-4-(2-diethoxyphosphorylsulfanylethynyl)-3-methyl-2,6-diphenylpiperidin-4-ol.
What is the SMILES notation for (2S,3R,4S,6R)-4-(2-diethoxyphosphorylsulfanylethynyl)-3-methyl-2,6-diphenylpiperidin-4-ol?
The canonical SMILES for (2S,3R,4S,6R)-4-(2-diethoxyphosphorylsulfanylethynyl)-3-methyl-2,6-diphenylpiperidin-4-ol is CCOP(=O)(OCC)SC#C[C@]1(O)C[C@H](c2ccccc2)N[C@H](c2ccccc2)[C@H]1C.
What is the InChIKey of (2S,3R,4S,6R)-4-(2-diethoxyphosphorylsulfanylethynyl)-3-methyl-2,6-diphenylpiperidin-4-ol?
The InChIKey is PEEFZAKQOLHLMZ-JFTIXFDTSA-N. The full InChI is InChI=1S/C24H30NO4PS/c1-4-28-30(27,29-5-2)31-17-16-24(26)18-22(20-12-8-6-9-13-20)25-23(19(24)3)21-14-10-7-11-15-21/h6-15,19,22-23,25-26H,4-5,18H2,1-3H3/t19-,22-,23+,24+/m1/s1.
What are the key properties of (2S,3R,4S,6R)-4-(2-diethoxyphosphorylsulfanylethynyl)-3-methyl-2,6-diphenylpiperidin-4-ol?
(2S,3R,4S,6R)-4-(2-diethoxyphosphorylsulfanylethynyl)-3-methyl-2,6-diphenylpiperidin-4-ol has a molecular weight of 459.55 g/mol, XLogP of 5.70, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,6R)-4-(2-diethoxyphosphorylsulfanylethynyl)-3-methyl-2,6-diphenylpiperidin-4-ol is sourced from PubChem (CID 3055781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).