(S)-1,3-benzodioxol-5-yl-[[4-(dimethylamino)phenyl]-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]methanol

C26H36NO5P — CID 51458648

About (S)-1,3-benzodioxol-5-yl-[[4-(dimethylamino)phenyl]-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]methanol

(S)-1,3-benzodioxol-5-yl-[[4-(dimethylamino)phenyl]-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]methanol (PubChem CID 51458648) has the molecular formula C26H36NO5P and a molecular weight of 473.55 g/mol. Its IUPAC name is (S)-1,3-benzodioxol-5-yl-[[4-(dimethylamino)phenyl]-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]methanol.

Molecular Properties

• Compound Name: (S)-1,3-benzodioxol-5-yl-[[4-(dimethylamino)phenyl]-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]methanol
• PubChem CID: 51458648
• Molecular Formula: C26H36NO5P
• Molecular Weight: 473.55 g/mol
• Exact Mass: 473.23
• IUPAC Name: (S)-1,3-benzodioxol-5-yl-[[4-(dimethylamino)phenyl]-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]methanol
• SMILES: CC(C)[C@H]1CC[C@@H](C)C[C@H]1O[P@@](=O)(c1ccc(N(C)C)cc1)[C@H](O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C26H36NO5P/c1-17(2)22-12-6-18(3)14-24(22)32-33(29,21-10-8-20(9-11-21)27(4)5)26(28)19-7-13-23-25(15-19)31-16-30-23/h7-11,13,15,17-18,22,24,26,28H,6,12,14,16H2,1-5H3/t18-,22-,24-,26+,33+/m1/s1
• InChIKey: SSDWZRQHJNXSIH-QVLXXCBVSA-N
• XLogP: 5.55
• TPSA: 68.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.55
LogP ≤ 5	5.55
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 (S)-1,3-benzodioxol-5-yl-[[4-(dimethylamino)phenyl]-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]methanol?

The IUPAC name of (S)-1,3-benzodioxol-5-yl-[[4-(dimethylamino)phenyl]-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]methanol (CID 51458648) is (S)-1,3-benzodioxol-5-yl-[[4-(dimethylamino)phenyl]-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]methanol.

What is the SMILES notation for (S)-1,3-benzodioxol-5-yl-[[4-(dimethylamino)phenyl]-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]methanol?

The canonical SMILES for (S)-1,3-benzodioxol-5-yl-[[4-(dimethylamino)phenyl]-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]methanol is CC(C)[C@H]1CC[C@@H](C)C[C@H]1O[P@@](=O)(c1ccc(N(C)C)cc1)[C@H](O)c1ccc2c(c1)OCO2.

What is the InChIKey of (S)-1,3-benzodioxol-5-yl-[[4-(dimethylamino)phenyl]-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]methanol?

The InChIKey is SSDWZRQHJNXSIH-QVLXXCBVSA-N. The full InChI is InChI=1S/C26H36NO5P/c1-17(2)22-12-6-18(3)14-24(22)32-33(29,21-10-8-20(9-11-21)27(4)5)26(28)19-7-13-23-25(15-19)31-16-30-23/h7-11,13,15,17-18,22,24,26,28H,6,12,14,16H2,1-5H3/t18-,22-,24-,26+,33+/m1/s1.

What are the key properties of (S)-1,3-benzodioxol-5-yl-[[4-(dimethylamino)phenyl]-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]methanol?

(S)-1,3-benzodioxol-5-yl-[[4-(dimethylamino)phenyl]-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]methanol has a molecular weight of 473.55 g/mol, XLogP of 5.55, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (S)-1,3-benzodioxol-5-yl-[[4-(dimethylamino)phenyl]-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]methanol is sourced from PubChem (CID 51458648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).