[(R)-bis[[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]phosphoryl-pyridin-3-ylmethyl] (Z)-3-thiophen-2-ylprop-2-enoate

C33H48NO5PS — CID 129449375

About [(R)-bis[[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]phosphoryl-pyridin-3-ylmethyl] (Z)-3-thiophen-2-ylprop-2-enoate

[(R)-bis[[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]phosphoryl-pyridin-3-ylmethyl] (Z)-3-thiophen-2-ylprop-2-enoate (PubChem CID 129449375) has the molecular formula C33H48NO5PS and a molecular weight of 601.79 g/mol. Its IUPAC name is [(R)-bis[[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]phosphoryl-pyridin-3-ylmethyl] (Z)-3-thiophen-2-ylprop-2-enoate.

Molecular Properties

• Compound Name: [(R)-bis[[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]phosphoryl-pyridin-3-ylmethyl] (Z)-3-thiophen-2-ylprop-2-enoate
• PubChem CID: 129449375
• Molecular Formula: C33H48NO5PS
• Molecular Weight: 601.79 g/mol
• Exact Mass: 601.30
• IUPAC Name: [(R)-bis[[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]phosphoryl-pyridin-3-ylmethyl] (Z)-3-thiophen-2-ylprop-2-enoate
• SMILES: CC(C)[C@H]1CC[C@@H](C)C[C@H]1OP(=O)(O[C@@H]1C[C@H](C)CC[C@@H]1C(C)C)[C@@H](OC(=O)/C=C\c1cccs1)c1cccnc1
• InChI: InChI=1S/C33H48NO5PS/c1-22(2)28-14-11-24(5)19-30(28)38-40(36,39-31-20-25(6)12-15-29(31)23(3)4)33(26-9-7-17-34-21-26)37-32(35)16-13-27-10-8-18-41-27/h7-10,13,16-18,21-25,28-31,33H,11-12,14-15,19-20H2,1-6H3/b16-13-/t24-,25-,28-,29-,30-,31-,33-/m1/s1
• InChIKey: WYHWCCCAMNGGIL-HVTHIVLKSA-N
• XLogP: 9.55
• TPSA: 74.72 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.79
LogP ≤ 5	9.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(R)-bis[[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]phosphoryl-pyridin-3-ylmethyl] (Z)-3-thiophen-2-ylprop-2-enoate?

The IUPAC name of [(R)-bis[[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]phosphoryl-pyridin-3-ylmethyl] (Z)-3-thiophen-2-ylprop-2-enoate (CID 129449375) is [(R)-bis[[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]phosphoryl-pyridin-3-ylmethyl] (Z)-3-thiophen-2-ylprop-2-enoate.

What is the SMILES notation for [(R)-bis[[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]phosphoryl-pyridin-3-ylmethyl] (Z)-3-thiophen-2-ylprop-2-enoate?

The canonical SMILES for [(R)-bis[[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]phosphoryl-pyridin-3-ylmethyl] (Z)-3-thiophen-2-ylprop-2-enoate is CC(C)[C@H]1CC[C@@H](C)C[C@H]1OP(=O)(O[C@@H]1C[C@H](C)CC[C@@H]1C(C)C)[C@@H](OC(=O)/C=C\c1cccs1)c1cccnc1.

What is the InChIKey of [(R)-bis[[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]phosphoryl-pyridin-3-ylmethyl] (Z)-3-thiophen-2-ylprop-2-enoate?

The InChIKey is WYHWCCCAMNGGIL-HVTHIVLKSA-N. The full InChI is InChI=1S/C33H48NO5PS/c1-22(2)28-14-11-24(5)19-30(28)38-40(36,39-31-20-25(6)12-15-29(31)23(3)4)33(26-9-7-17-34-21-26)37-32(35)16-13-27-10-8-18-41-27/h7-10,13,16-18,21-25,28-31,33H,11-12,14-15,19-20H2,1-6H3/b16-13-/t24-,25-,28-,29-,30-,31-,33-/m1/s1.

What are the key properties of [(R)-bis[[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]phosphoryl-pyridin-3-ylmethyl] (Z)-3-thiophen-2-ylprop-2-enoate?

[(R)-bis[[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]phosphoryl-pyridin-3-ylmethyl] (Z)-3-thiophen-2-ylprop-2-enoate has a molecular weight of 601.79 g/mol, XLogP of 9.55, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(R)-bis[[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]phosphoryl-pyridin-3-ylmethyl] (Z)-3-thiophen-2-ylprop-2-enoate is sourced from PubChem (CID 129449375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).