(R)-(3,4-dimethoxyphenyl)-[[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]methanol

C29H49O6P — CID 42427819

About (R)-(3,4-dimethoxyphenyl)-[[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]methanol

(R)-(3,4-dimethoxyphenyl)-[[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]methanol (PubChem CID 42427819) has the molecular formula C29H49O6P and a molecular weight of 524.68 g/mol. Its IUPAC name is (R)-(3,4-dimethoxyphenyl)-[[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]methanol.

Molecular Properties

• Compound Name: (R)-(3,4-dimethoxyphenyl)-[[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]methanol
• PubChem CID: 42427819
• Molecular Formula: C29H49O6P
• Molecular Weight: 524.68 g/mol
• Exact Mass: 524.33
• IUPAC Name: (R)-(3,4-dimethoxyphenyl)-[[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]methanol
• SMILES: COc1ccc([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)cc1OC
• InChI: InChI=1S/C29H49O6P/c1-18(2)23-12-9-20(5)15-26(23)34-36(31,35-27-16-21(6)10-13-24(27)19(3)4)29(30)22-11-14-25(32-7)28(17-22)33-8/h11,14,17-21,23-24,26-27,29-30H,9-10,12-13,15-16H2,1-8H3/t20-,21-,23+,24+,26-,27+,29+,36?/m0/s1
• InChIKey: MRXXEVAMHJFKHQ-KELFBJGFSA-N
• XLogP: 7.84
• TPSA: 74.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.68
LogP ≤ 5	7.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (R)-(3,4-dimethoxyphenyl)-[[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]methanol?

The IUPAC name of (R)-(3,4-dimethoxyphenyl)-[[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]methanol (CID 42427819) is (R)-(3,4-dimethoxyphenyl)-[[(1S,2R,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 (R)-(3,4-dimethoxyphenyl)-[[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]methanol?

The canonical SMILES for (R)-(3,4-dimethoxyphenyl)-[[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]methanol is COc1ccc([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)cc1OC.

What is the InChIKey of (R)-(3,4-dimethoxyphenyl)-[[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]methanol?

The InChIKey is MRXXEVAMHJFKHQ-KELFBJGFSA-N. The full InChI is InChI=1S/C29H49O6P/c1-18(2)23-12-9-20(5)15-26(23)34-36(31,35-27-16-21(6)10-13-24(27)19(3)4)29(30)22-11-14-25(32-7)28(17-22)33-8/h11,14,17-21,23-24,26-27,29-30H,9-10,12-13,15-16H2,1-8H3/t20-,21-,23+,24+,26-,27+,29+,36?/m0/s1.

What are the key properties of (R)-(3,4-dimethoxyphenyl)-[[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]methanol?

(R)-(3,4-dimethoxyphenyl)-[[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]methanol has a molecular weight of 524.68 g/mol, XLogP of 7.84, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (R)-(3,4-dimethoxyphenyl)-[[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]methanol is sourced from PubChem (CID 42427819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).