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

C28H47O4P — CID 98346337

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

(S)-(4-methylphenyl)-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]methanol (PubChem CID 98346337) has the molecular formula C28H47O4P and a molecular weight of 478.65 g/mol. Its IUPAC name is (S)-(4-methylphenyl)-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]methanol.

Molecular Properties

• Compound Name: (S)-(4-methylphenyl)-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]methanol
• PubChem CID: 98346337
• Molecular Formula: C28H47O4P
• Molecular Weight: 478.65 g/mol
• Exact Mass: 478.32
• IUPAC Name: (S)-(4-methylphenyl)-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]methanol
• SMILES: Cc1ccc([C@@H](O)P(=O)(O[C@@H]2C[C@@H](C)CC[C@@H]2C(C)C)O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)cc1
• InChI: InChI=1S/C28H47O4P/c1-18(2)24-14-10-21(6)16-26(24)31-33(30,28(29)23-12-8-20(5)9-13-23)32-27-17-22(7)11-15-25(27)19(3)4/h8-9,12-13,18-19,21-22,24-29H,10-11,14-17H2,1-7H3/t21-,22+,24+,25-,26-,27-,28+,33?/m1/s1
• InChIKey: CXJVPNVSOOKWQM-PUZJYPAFSA-N
• XLogP: 8.13
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.65
LogP ≤ 5	8.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (S)-(4-methylphenyl)-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]methanol (CID 98346337) is (S)-(4-methylphenyl)-[[(1R,2S,5R)-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-methylphenyl)-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]methanol?

The canonical SMILES for (S)-(4-methylphenyl)-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]methanol is Cc1ccc([C@@H](O)P(=O)(O[C@@H]2C[C@@H](C)CC[C@@H]2C(C)C)O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)cc1.

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

The InChIKey is CXJVPNVSOOKWQM-PUZJYPAFSA-N. The full InChI is InChI=1S/C28H47O4P/c1-18(2)24-14-10-21(6)16-26(24)31-33(30,28(29)23-12-8-20(5)9-13-23)32-27-17-22(7)11-15-25(27)19(3)4/h8-9,12-13,18-19,21-22,24-29H,10-11,14-17H2,1-7H3/t21-,22+,24+,25-,26-,27-,28+,33?/m1/s1.

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

(S)-(4-methylphenyl)-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]methanol has a molecular weight of 478.65 g/mol, XLogP of 8.13, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (S)-(4-methylphenyl)-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]methanol is sourced from PubChem (CID 98346337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).