ethane;[(3R)-3-methyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-yl] [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonate;propane

C24H41O5P — CID 142371563

About ethane;[(3R)-3-methyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-yl] [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonate;propane

ethane;[(3R)-3-methyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-yl] [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonate;propane (PubChem CID 142371563) has the molecular formula C24H41O5P and a molecular weight of 440.56 g/mol. Its IUPAC name is ethane;[(3R)-3-methyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-yl] [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonate;propane.

Molecular Properties

• Compound Name: ethane;[(3R)-3-methyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-yl] [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonate;propane
• PubChem CID: 142371563
• Molecular Formula: C24H41O5P
• Molecular Weight: 440.56 g/mol
• Exact Mass: 440.27
• IUPAC Name: ethane;[(3R)-3-methyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-yl] [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonate;propane
• SMILES: CC.CC(C)[C@H]1CC[C@H](C)C[C@@H]1OC(=O)Oc1cccc2c1[P@@](C)(=O)CO2.CCC
• InChI: InChI=1S/C19H27O5P.C3H8.C2H6/c1-12(2)14-9-8-13(3)10-17(14)24-19(20)23-16-7-5-6-15-18(16)25(4,21)11-22-15;1-3-2;1-2/h5-7,12-14,17H,8-11H2,1-4H3;3H2,1-2H3;1-2H3/t13-,14+,17-,25-;;/m0../s1
• InChIKey: YWWWWTBVHKWUHX-OYQJKYFMSA-N
• XLogP: 7.07
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.56
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;[(3R)-3-methyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-yl] [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonate;propane?

The IUPAC name of ethane;[(3R)-3-methyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-yl] [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonate;propane (CID 142371563) is ethane;[(3R)-3-methyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-yl] [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonate;propane.

What is the SMILES notation for ethane;[(3R)-3-methyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-yl] [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonate;propane?

The canonical SMILES for ethane;[(3R)-3-methyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-yl] [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonate;propane is CC.CC(C)[C@H]1CC[C@H](C)C[C@@H]1OC(=O)Oc1cccc2c1[P@@](C)(=O)CO2.CCC.

What is the InChIKey of ethane;[(3R)-3-methyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-yl] [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonate;propane?

The InChIKey is YWWWWTBVHKWUHX-OYQJKYFMSA-N. The full InChI is InChI=1S/C19H27O5P.C3H8.C2H6/c1-12(2)14-9-8-13(3)10-17(14)24-19(20)23-16-7-5-6-15-18(16)25(4,21)11-22-15;1-3-2;1-2/h5-7,12-14,17H,8-11H2,1-4H3;3H2,1-2H3;1-2H3/t13-,14+,17-,25-;;/m0../s1.

What are the key properties of ethane;[(3R)-3-methyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-yl] [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonate;propane?

ethane;[(3R)-3-methyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-yl] [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonate;propane has a molecular weight of 440.56 g/mol, XLogP of 7.07, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;[(3R)-3-methyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-yl] [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonate;propane is sourced from PubChem (CID 142371563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).