[(3R)-3-tert-butyl-4-methoxy-3-oxo-2H-1,3λ5-benzoxaphosphol-6-yl] [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonate

C23H35O6P — CID 139125423

About [(3R)-3-tert-butyl-4-methoxy-3-oxo-2H-1,3λ5-benzoxaphosphol-6-yl] [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonate

[(3R)-3-tert-butyl-4-methoxy-3-oxo-2H-1,3λ5-benzoxaphosphol-6-yl] [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonate (PubChem CID 139125423) has the molecular formula C23H35O6P and a molecular weight of 438.50 g/mol. Its IUPAC name is [(3R)-3-tert-butyl-4-methoxy-3-oxo-2H-1,3λ5-benzoxaphosphol-6-yl] [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonate.

Molecular Properties

• Compound Name: [(3R)-3-tert-butyl-4-methoxy-3-oxo-2H-1,3λ5-benzoxaphosphol-6-yl] [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonate
• PubChem CID: 139125423
• Molecular Formula: C23H35O6P
• Molecular Weight: 438.50 g/mol
• Exact Mass: 438.22
• IUPAC Name: [(3R)-3-tert-butyl-4-methoxy-3-oxo-2H-1,3λ5-benzoxaphosphol-6-yl] [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonate
• SMILES: COc1cc(OC(=O)O[C@H]2C[C@@H](C)CC[C@@H]2C(C)C)cc2c1[P@](=O)(C(C)(C)C)CO2
• InChI: InChI=1S/C23H35O6P/c1-14(2)17-9-8-15(3)10-18(17)29-22(24)28-16-11-19(26-7)21-20(12-16)27-13-30(21,25)23(4,5)6/h11-12,14-15,17-18H,8-10,13H2,1-7H3/t15-,17+,18-,30-/m0/s1
• InChIKey: LRHUTQJKVGNDEP-LVGHGAIUSA-N
• XLogP: 5.81
• TPSA: 71.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.50
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 [(3R)-3-tert-butyl-4-methoxy-3-oxo-2H-1,3λ5-benzoxaphosphol-6-yl] [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonate?

The IUPAC name of [(3R)-3-tert-butyl-4-methoxy-3-oxo-2H-1,3λ5-benzoxaphosphol-6-yl] [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonate (CID 139125423) is [(3R)-3-tert-butyl-4-methoxy-3-oxo-2H-1,3λ5-benzoxaphosphol-6-yl] [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonate.

What is the SMILES notation for [(3R)-3-tert-butyl-4-methoxy-3-oxo-2H-1,3λ5-benzoxaphosphol-6-yl] [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonate?

The canonical SMILES for [(3R)-3-tert-butyl-4-methoxy-3-oxo-2H-1,3λ5-benzoxaphosphol-6-yl] [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonate is COc1cc(OC(=O)O[C@H]2C[C@@H](C)CC[C@@H]2C(C)C)cc2c1[P@](=O)(C(C)(C)C)CO2.

What is the InChIKey of [(3R)-3-tert-butyl-4-methoxy-3-oxo-2H-1,3λ5-benzoxaphosphol-6-yl] [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonate?

The InChIKey is LRHUTQJKVGNDEP-LVGHGAIUSA-N. The full InChI is InChI=1S/C23H35O6P/c1-14(2)17-9-8-15(3)10-18(17)29-22(24)28-16-11-19(26-7)21-20(12-16)27-13-30(21,25)23(4,5)6/h11-12,14-15,17-18H,8-10,13H2,1-7H3/t15-,17+,18-,30-/m0/s1.

What are the key properties of [(3R)-3-tert-butyl-4-methoxy-3-oxo-2H-1,3λ5-benzoxaphosphol-6-yl] [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonate?

[(3R)-3-tert-butyl-4-methoxy-3-oxo-2H-1,3λ5-benzoxaphosphol-6-yl] [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonate has a molecular weight of 438.50 g/mol, XLogP of 5.81, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-3-tert-butyl-4-methoxy-3-oxo-2H-1,3λ5-benzoxaphosphol-6-yl] [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonate is sourced from PubChem (CID 139125423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).