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

C27H43Cl2O4P — CID 98345031

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

(S)-(2,4-dichlorophenyl)-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]methanol (PubChem CID 98345031) has the molecular formula C27H43Cl2O4P and a molecular weight of 533.52 g/mol. Its IUPAC name is (S)-(2,4-dichlorophenyl)-[[(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)-(2,4-dichlorophenyl)-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]methanol
• PubChem CID: 98345031
• Molecular Formula: C27H43Cl2O4P
• Molecular Weight: 533.52 g/mol
• Exact Mass: 532.23
• IUPAC Name: (S)-(2,4-dichlorophenyl)-[[(1R,2S,5R)-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(Cl)cc1Cl
• InChI: InChI=1S/C27H43Cl2O4P/c1-16(2)21-10-7-18(5)13-25(21)32-34(31,27(30)23-12-9-20(28)15-24(23)29)33-26-14-19(6)8-11-22(26)17(3)4/h9,12,15-19,21-22,25-27,30H,7-8,10-11,13-14H2,1-6H3/t18-,19+,21+,22-,25-,26-,27+,34?/m1/s1
• InChIKey: AJCRHBDURXXWFB-OUMGQCLNSA-N
• XLogP: 9.13
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.52
LogP ≤ 5	9.13
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)-(2,4-dichlorophenyl)-[[(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)-(2,4-dichlorophenyl)-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]methanol (CID 98345031) is (S)-(2,4-dichlorophenyl)-[[(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)-(2,4-dichlorophenyl)-[[(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)-(2,4-dichlorophenyl)-[[(1R,2S,5R)-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(Cl)cc1Cl.

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

The InChIKey is AJCRHBDURXXWFB-OUMGQCLNSA-N. The full InChI is InChI=1S/C27H43Cl2O4P/c1-16(2)21-10-7-18(5)13-25(21)32-34(31,27(30)23-12-9-20(28)15-24(23)29)33-26-14-19(6)8-11-22(26)17(3)4/h9,12,15-19,21-22,25-27,30H,7-8,10-11,13-14H2,1-6H3/t18-,19+,21+,22-,25-,26-,27+,34?/m1/s1.

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

(S)-(2,4-dichlorophenyl)-[[(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 533.52 g/mol, XLogP of 9.13, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (S)-(2,4-dichlorophenyl)-[[(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 98345031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).