(2S)-1-bis[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]phosphoryl-3-morpholin-4-ylpropan-2-ol

C27H52NO5P — CID 43810859

About (2S)-1-bis[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]phosphoryl-3-morpholin-4-ylpropan-2-ol

(2S)-1-bis[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]phosphoryl-3-morpholin-4-ylpropan-2-ol (PubChem CID 43810859) has the molecular formula C27H52NO5P and a molecular weight of 501.69 g/mol. Its IUPAC name is (2S)-1-bis[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]phosphoryl-3-morpholin-4-ylpropan-2-ol.

Molecular Properties

• Compound Name: (2S)-1-bis[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]phosphoryl-3-morpholin-4-ylpropan-2-ol
• PubChem CID: 43810859
• Molecular Formula: C27H52NO5P
• Molecular Weight: 501.69 g/mol
• Exact Mass: 501.36
• IUPAC Name: (2S)-1-bis[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]phosphoryl-3-morpholin-4-ylpropan-2-ol
• SMILES: CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OP(=O)(C[C@@H](O)CN1CCOCC1)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C
• InChI: InChI=1S/C27H52NO5P/c1-19(2)24-9-7-21(5)15-26(24)32-34(30,18-23(29)17-28-11-13-31-14-12-28)33-27-16-22(6)8-10-25(27)20(3)4/h19-27,29H,7-18H2,1-6H3/t21-,22-,23+,24+,25+,26-,27-/m1/s1
• InChIKey: PDUVASMJZRPEOU-DXJNZMDBSA-N
• XLogP: 5.83
• TPSA: 68.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.69
LogP ≤ 5	5.83
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 (2S)-1-bis[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]phosphoryl-3-morpholin-4-ylpropan-2-ol?

The IUPAC name of (2S)-1-bis[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]phosphoryl-3-morpholin-4-ylpropan-2-ol (CID 43810859) is (2S)-1-bis[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]phosphoryl-3-morpholin-4-ylpropan-2-ol.

What is the SMILES notation for (2S)-1-bis[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]phosphoryl-3-morpholin-4-ylpropan-2-ol?

The canonical SMILES for (2S)-1-bis[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]phosphoryl-3-morpholin-4-ylpropan-2-ol is CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OP(=O)(C[C@@H](O)CN1CCOCC1)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C.

What is the InChIKey of (2S)-1-bis[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]phosphoryl-3-morpholin-4-ylpropan-2-ol?

The InChIKey is PDUVASMJZRPEOU-DXJNZMDBSA-N. The full InChI is InChI=1S/C27H52NO5P/c1-19(2)24-9-7-21(5)15-26(24)32-34(30,18-23(29)17-28-11-13-31-14-12-28)33-27-16-22(6)8-10-25(27)20(3)4/h19-27,29H,7-18H2,1-6H3/t21-,22-,23+,24+,25+,26-,27-/m1/s1.

What are the key properties of (2S)-1-bis[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]phosphoryl-3-morpholin-4-ylpropan-2-ol?

(2S)-1-bis[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]phosphoryl-3-morpholin-4-ylpropan-2-ol has a molecular weight of 501.69 g/mol, XLogP of 5.83, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-bis[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]phosphoryl-3-morpholin-4-ylpropan-2-ol is sourced from PubChem (CID 43810859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).