(S)-[4-(dimethylamino)phenyl]-[[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]methanol

C29H50NO4P — CID 98341716

About (S)-[4-(dimethylamino)phenyl]-[[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]methanol

(S)-[4-(dimethylamino)phenyl]-[[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]methanol (PubChem CID 98341716) has the molecular formula C29H50NO4P and a molecular weight of 507.70 g/mol. Its IUPAC name is (S)-[4-(dimethylamino)phenyl]-[[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]methanol.

Molecular Properties

• Compound Name: (S)-[4-(dimethylamino)phenyl]-[[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]methanol
• PubChem CID: 98341716
• Molecular Formula: C29H50NO4P
• Molecular Weight: 507.70 g/mol
• Exact Mass: 507.35
• IUPAC Name: (S)-[4-(dimethylamino)phenyl]-[[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]methanol
• SMILES: CC(C)[C@H]1CC[C@H](C)C[C@H]1OP(=O)(O[C@@H]1C[C@@H](C)CC[C@H]1C(C)C)[C@H](O)c1ccc(N(C)C)cc1
• InChI: InChI=1S/C29H50NO4P/c1-19(2)25-15-9-21(5)17-27(25)33-35(32,29(31)23-11-13-24(14-12-23)30(7)8)34-28-18-22(6)10-16-26(28)20(3)4/h11-14,19-22,25-29,31H,9-10,15-18H2,1-8H3/t21-,22-,25-,26+,27+,28+,29-,35?/m0/s1
• InChIKey: XWLWNGQSDKWSHQ-PZMAEVAJSA-N
• XLogP: 7.89
• TPSA: 59.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.70
LogP ≤ 5	7.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (S)-[4-(dimethylamino)phenyl]-[[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]methanol?

The IUPAC name of (S)-[4-(dimethylamino)phenyl]-[[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]methanol (CID 98341716) is (S)-[4-(dimethylamino)phenyl]-[[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]methanol.

What is the SMILES notation for (S)-[4-(dimethylamino)phenyl]-[[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]methanol?

The canonical SMILES for (S)-[4-(dimethylamino)phenyl]-[[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]methanol is CC(C)[C@H]1CC[C@H](C)C[C@H]1OP(=O)(O[C@@H]1C[C@@H](C)CC[C@H]1C(C)C)[C@H](O)c1ccc(N(C)C)cc1.

What is the InChIKey of (S)-[4-(dimethylamino)phenyl]-[[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]methanol?

The InChIKey is XWLWNGQSDKWSHQ-PZMAEVAJSA-N. The full InChI is InChI=1S/C29H50NO4P/c1-19(2)25-15-9-21(5)17-27(25)33-35(32,29(31)23-11-13-24(14-12-23)30(7)8)34-28-18-22(6)10-16-26(28)20(3)4/h11-14,19-22,25-29,31H,9-10,15-18H2,1-8H3/t21-,22-,25-,26+,27+,28+,29-,35?/m0/s1.

What are the key properties of (S)-[4-(dimethylamino)phenyl]-[[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]methanol?

(S)-[4-(dimethylamino)phenyl]-[[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]methanol has a molecular weight of 507.70 g/mol, XLogP of 7.89, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (S)-[4-(dimethylamino)phenyl]-[[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]methanol is sourced from PubChem (CID 98341716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).