(5R)-3-[(1S)-1-hydroxy-4,4-bis(phenylsulfanyl)butyl]-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-phenylselanyloxolan-2-one

C36H44O4S2Se — CID 71663639

About (5R)-3-[(1S)-1-hydroxy-4,4-bis(phenylsulfanyl)butyl]-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-phenylselanyloxolan-2-one

(5R)-3-[(1S)-1-hydroxy-4,4-bis(phenylsulfanyl)butyl]-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-phenylselanyloxolan-2-one (PubChem CID 71663639) has the molecular formula C36H44O4S2Se and a molecular weight of 683.84 g/mol. Its IUPAC name is (5R)-3-[(1S)-1-hydroxy-4,4-bis(phenylsulfanyl)butyl]-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-phenylselanyloxolan-2-one.

Molecular Properties

• Compound Name: (5R)-3-[(1S)-1-hydroxy-4,4-bis(phenylsulfanyl)butyl]-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-phenylselanyloxolan-2-one
• PubChem CID: 71663639
• Molecular Formula: C36H44O4S2Se
• Molecular Weight: 683.84 g/mol
• Exact Mass: 684.18
• IUPAC Name: (5R)-3-[(1S)-1-hydroxy-4,4-bis(phenylsulfanyl)butyl]-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-phenylselanyloxolan-2-one
• SMILES: CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O[C@H]1CC([Se]c2ccccc2)([C@@H](O)CCC(Sc2ccccc2)Sc2ccccc2)C(=O)O1
• InChI: InChI=1S/C36H44O4S2Se/c1-25(2)30-20-19-26(3)23-31(30)39-33-24-36(35(38)40-33,43-29-17-11-6-12-18-29)32(37)21-22-34(41-27-13-7-4-8-14-27)42-28-15-9-5-10-16-28/h4-18,25-26,30-34,37H,19-24H2,1-3H3/t26-,30+,31-,32+,33-,36?/m1/s1
• InChIKey: UMMHWKCWXZNURP-XMXFVRECSA-N
• XLogP: 7.98
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.84
LogP ≤ 5	7.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5R)-3-[(1S)-1-hydroxy-4,4-bis(phenylsulfanyl)butyl]-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-phenylselanyloxolan-2-one?

The IUPAC name of (5R)-3-[(1S)-1-hydroxy-4,4-bis(phenylsulfanyl)butyl]-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-phenylselanyloxolan-2-one (CID 71663639) is (5R)-3-[(1S)-1-hydroxy-4,4-bis(phenylsulfanyl)butyl]-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-phenylselanyloxolan-2-one.

What is the SMILES notation for (5R)-3-[(1S)-1-hydroxy-4,4-bis(phenylsulfanyl)butyl]-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-phenylselanyloxolan-2-one?

The canonical SMILES for (5R)-3-[(1S)-1-hydroxy-4,4-bis(phenylsulfanyl)butyl]-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-phenylselanyloxolan-2-one is CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O[C@H]1CC([Se]c2ccccc2)([C@@H](O)CCC(Sc2ccccc2)Sc2ccccc2)C(=O)O1.

What is the InChIKey of (5R)-3-[(1S)-1-hydroxy-4,4-bis(phenylsulfanyl)butyl]-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-phenylselanyloxolan-2-one?

The InChIKey is UMMHWKCWXZNURP-XMXFVRECSA-N. The full InChI is InChI=1S/C36H44O4S2Se/c1-25(2)30-20-19-26(3)23-31(30)39-33-24-36(35(38)40-33,43-29-17-11-6-12-18-29)32(37)21-22-34(41-27-13-7-4-8-14-27)42-28-15-9-5-10-16-28/h4-18,25-26,30-34,37H,19-24H2,1-3H3/t26-,30+,31-,32+,33-,36?/m1/s1.

What are the key properties of (5R)-3-[(1S)-1-hydroxy-4,4-bis(phenylsulfanyl)butyl]-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-phenylselanyloxolan-2-one?

(5R)-3-[(1S)-1-hydroxy-4,4-bis(phenylsulfanyl)butyl]-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-phenylselanyloxolan-2-one has a molecular weight of 683.84 g/mol, XLogP of 7.98, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-3-[(1S)-1-hydroxy-4,4-bis(phenylsulfanyl)butyl]-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-phenylselanyloxolan-2-one is sourced from PubChem (CID 71663639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).