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

C23H35O5P — CID 138643556

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

[(3S)-3-(2,2-dimethylpropyl)-3-oxo-2H-1,3λ5-benzoxaphosphol-4-yl] [(1S,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonate (PubChem CID 138643556) has the molecular formula C23H35O5P and a molecular weight of 422.50 g/mol. Its IUPAC name is [(3S)-3-(2,2-dimethylpropyl)-3-oxo-2H-1,3λ5-benzoxaphosphol-4-yl] [(1S,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonate.

Molecular Properties

• Compound Name: [(3S)-3-(2,2-dimethylpropyl)-3-oxo-2H-1,3λ5-benzoxaphosphol-4-yl] [(1S,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonate
• PubChem CID: 138643556
• Molecular Formula: C23H35O5P
• Molecular Weight: 422.50 g/mol
• Exact Mass: 422.22
• IUPAC Name: [(3S)-3-(2,2-dimethylpropyl)-3-oxo-2H-1,3λ5-benzoxaphosphol-4-yl] [(1S,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonate
• SMILES: CC(C)C1CC[C@H](C)C[C@@H]1OC(=O)Oc1cccc2c1[P@@](=O)(CC(C)(C)C)CO2
• InChI: InChI=1S/C23H35O5P/c1-15(2)17-11-10-16(3)12-20(17)28-22(24)27-19-9-7-8-18-21(19)29(25,14-26-18)13-23(4,5)6/h7-9,15-17,20H,10-14H2,1-6H3/t16-,17?,20-,29+/m0/s1
• InChIKey: QNVFKBOIZOVQFE-QFQXYRIQSA-N
• XLogP: 6.05
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	422.50
LogP ≤ 5	6.05
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 [(3S)-3-(2,2-dimethylpropyl)-3-oxo-2H-1,3λ5-benzoxaphosphol-4-yl] [(1S,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonate?

The IUPAC name of [(3S)-3-(2,2-dimethylpropyl)-3-oxo-2H-1,3λ5-benzoxaphosphol-4-yl] [(1S,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonate (CID 138643556) is [(3S)-3-(2,2-dimethylpropyl)-3-oxo-2H-1,3λ5-benzoxaphosphol-4-yl] [(1S,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonate.

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

The canonical SMILES for [(3S)-3-(2,2-dimethylpropyl)-3-oxo-2H-1,3λ5-benzoxaphosphol-4-yl] [(1S,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonate is CC(C)C1CC[C@H](C)C[C@@H]1OC(=O)Oc1cccc2c1[P@@](=O)(CC(C)(C)C)CO2.

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

The InChIKey is QNVFKBOIZOVQFE-QFQXYRIQSA-N. The full InChI is InChI=1S/C23H35O5P/c1-15(2)17-11-10-16(3)12-20(17)28-22(24)27-19-9-7-8-18-21(19)29(25,14-26-18)13-23(4,5)6/h7-9,15-17,20H,10-14H2,1-6H3/t16-,17?,20-,29+/m0/s1.

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

[(3S)-3-(2,2-dimethylpropyl)-3-oxo-2H-1,3λ5-benzoxaphosphol-4-yl] [(1S,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonate has a molecular weight of 422.50 g/mol, XLogP of 6.05, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-3-(2,2-dimethylpropyl)-3-oxo-2H-1,3λ5-benzoxaphosphol-4-yl] [(1S,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonate is sourced from PubChem (CID 138643556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).