(1R,2R)-2-[(2S,4aS,7R,8aR)-4,4,7-trimethyl-3-(2-methylpropyl)-2-oxo-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3,2]oxazaphosphinin-2-yl]-1-phenylpropan-1-ol

C23H38NO3P — CID 16752126

About (1R,2R)-2-[(2S,4aS,7R,8aR)-4,4,7-trimethyl-3-(2-methylpropyl)-2-oxo-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3,2]oxazaphosphinin-2-yl]-1-phenylpropan-1-ol

(1R,2R)-2-[(2S,4aS,7R,8aR)-4,4,7-trimethyl-3-(2-methylpropyl)-2-oxo-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3,2]oxazaphosphinin-2-yl]-1-phenylpropan-1-ol (PubChem CID 16752126) has the molecular formula C23H38NO3P and a molecular weight of 407.54 g/mol. Its IUPAC name is (1R,2R)-2-[(2S,4aS,7R,8aR)-4,4,7-trimethyl-3-(2-methylpropyl)-2-oxo-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3,2]oxazaphosphinin-2-yl]-1-phenylpropan-1-ol.

Molecular Properties

• Compound Name: (1R,2R)-2-[(2S,4aS,7R,8aR)-4,4,7-trimethyl-3-(2-methylpropyl)-2-oxo-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3,2]oxazaphosphinin-2-yl]-1-phenylpropan-1-ol
• PubChem CID: 16752126
• Molecular Formula: C23H38NO3P
• Molecular Weight: 407.54 g/mol
• Exact Mass: 407.26
• IUPAC Name: (1R,2R)-2-[(2S,4aS,7R,8aR)-4,4,7-trimethyl-3-(2-methylpropyl)-2-oxo-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3,2]oxazaphosphinin-2-yl]-1-phenylpropan-1-ol
• SMILES: CC(C)CN1C(C)(C)[C@@H]2CC[C@@H](C)C[C@H]2O[P@@]1(=O)[C@H](C)[C@H](O)c1ccccc1
• InChI: InChI=1S/C23H38NO3P/c1-16(2)15-24-23(5,6)20-13-12-17(3)14-21(20)27-28(24,26)18(4)22(25)19-10-8-7-9-11-19/h7-11,16-18,20-22,25H,12-15H2,1-6H3/t17-,18-,20-,21-,22+,28+/m1/s1
• InChIKey: QGUJOVAYYDGXBO-UCEVOWCLSA-N
• XLogP: 5.87
• TPSA: 49.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	407.54
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,2R)-2-[(2S,4aS,7R,8aR)-4,4,7-trimethyl-3-(2-methylpropyl)-2-oxo-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3,2]oxazaphosphinin-2-yl]-1-phenylpropan-1-ol?

The IUPAC name of (1R,2R)-2-[(2S,4aS,7R,8aR)-4,4,7-trimethyl-3-(2-methylpropyl)-2-oxo-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3,2]oxazaphosphinin-2-yl]-1-phenylpropan-1-ol (CID 16752126) is (1R,2R)-2-[(2S,4aS,7R,8aR)-4,4,7-trimethyl-3-(2-methylpropyl)-2-oxo-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3,2]oxazaphosphinin-2-yl]-1-phenylpropan-1-ol.

What is the SMILES notation for (1R,2R)-2-[(2S,4aS,7R,8aR)-4,4,7-trimethyl-3-(2-methylpropyl)-2-oxo-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3,2]oxazaphosphinin-2-yl]-1-phenylpropan-1-ol?

The canonical SMILES for (1R,2R)-2-[(2S,4aS,7R,8aR)-4,4,7-trimethyl-3-(2-methylpropyl)-2-oxo-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3,2]oxazaphosphinin-2-yl]-1-phenylpropan-1-ol is CC(C)CN1C(C)(C)[C@@H]2CC[C@@H](C)C[C@H]2O[P@@]1(=O)[C@H](C)[C@H](O)c1ccccc1.

What is the InChIKey of (1R,2R)-2-[(2S,4aS,7R,8aR)-4,4,7-trimethyl-3-(2-methylpropyl)-2-oxo-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3,2]oxazaphosphinin-2-yl]-1-phenylpropan-1-ol?

The InChIKey is QGUJOVAYYDGXBO-UCEVOWCLSA-N. The full InChI is InChI=1S/C23H38NO3P/c1-16(2)15-24-23(5,6)20-13-12-17(3)14-21(20)27-28(24,26)18(4)22(25)19-10-8-7-9-11-19/h7-11,16-18,20-22,25H,12-15H2,1-6H3/t17-,18-,20-,21-,22+,28+/m1/s1.

What are the key properties of (1R,2R)-2-[(2S,4aS,7R,8aR)-4,4,7-trimethyl-3-(2-methylpropyl)-2-oxo-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3,2]oxazaphosphinin-2-yl]-1-phenylpropan-1-ol?

(1R,2R)-2-[(2S,4aS,7R,8aR)-4,4,7-trimethyl-3-(2-methylpropyl)-2-oxo-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3,2]oxazaphosphinin-2-yl]-1-phenylpropan-1-ol has a molecular weight of 407.54 g/mol, XLogP of 5.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R)-2-[(2S,4aS,7R,8aR)-4,4,7-trimethyl-3-(2-methylpropyl)-2-oxo-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3,2]oxazaphosphinin-2-yl]-1-phenylpropan-1-ol is sourced from PubChem (CID 16752126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).