(5R)-3-[(1S)-1-hydroxy-6,6-bis(phenylsulfanyl)hexyl]-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-phenylselanyloxolan-2-one

C38H48O4S2Se — CID 71662363

About (5R)-3-[(1S)-1-hydroxy-6,6-bis(phenylsulfanyl)hexyl]-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-phenylselanyloxolan-2-one

(5R)-3-[(1S)-1-hydroxy-6,6-bis(phenylsulfanyl)hexyl]-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-phenylselanyloxolan-2-one (PubChem CID 71662363) has the molecular formula C38H48O4S2Se and a molecular weight of 711.89 g/mol. Its IUPAC name is (5R)-3-[(1S)-1-hydroxy-6,6-bis(phenylsulfanyl)hexyl]-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-phenylselanyloxolan-2-one.

Molecular Properties

• Compound Name: (5R)-3-[(1S)-1-hydroxy-6,6-bis(phenylsulfanyl)hexyl]-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-phenylselanyloxolan-2-one
• PubChem CID: 71662363
• Molecular Formula: C38H48O4S2Se
• Molecular Weight: 711.89 g/mol
• Exact Mass: 712.22
• IUPAC Name: (5R)-3-[(1S)-1-hydroxy-6,6-bis(phenylsulfanyl)hexyl]-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)CCCCC(Sc2ccccc2)Sc2ccccc2)C(=O)O1
• InChI: InChI=1S/C38H48O4S2Se/c1-27(2)32-24-23-28(3)25-33(32)41-35-26-38(37(40)42-35,45-31-19-11-6-12-20-31)34(39)21-13-14-22-36(43-29-15-7-4-8-16-29)44-30-17-9-5-10-18-30/h4-12,15-20,27-28,32-36,39H,13-14,21-26H2,1-3H3/t28-,32+,33-,34+,35-,38?/m1/s1
• InChIKey: UYBIQUDWOSEJBM-KPKBOXROSA-N
• XLogP: 8.76
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.89
LogP ≤ 5	8.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-6,6-bis(phenylsulfanyl)hexyl]-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-phenylselanyloxolan-2-one?

The IUPAC name of (5R)-3-[(1S)-1-hydroxy-6,6-bis(phenylsulfanyl)hexyl]-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-phenylselanyloxolan-2-one (CID 71662363) is (5R)-3-[(1S)-1-hydroxy-6,6-bis(phenylsulfanyl)hexyl]-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-6,6-bis(phenylsulfanyl)hexyl]-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-phenylselanyloxolan-2-one?

The canonical SMILES for (5R)-3-[(1S)-1-hydroxy-6,6-bis(phenylsulfanyl)hexyl]-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)CCCCC(Sc2ccccc2)Sc2ccccc2)C(=O)O1.

What is the InChIKey of (5R)-3-[(1S)-1-hydroxy-6,6-bis(phenylsulfanyl)hexyl]-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-phenylselanyloxolan-2-one?

The InChIKey is UYBIQUDWOSEJBM-KPKBOXROSA-N. The full InChI is InChI=1S/C38H48O4S2Se/c1-27(2)32-24-23-28(3)25-33(32)41-35-26-38(37(40)42-35,45-31-19-11-6-12-20-31)34(39)21-13-14-22-36(43-29-15-7-4-8-16-29)44-30-17-9-5-10-18-30/h4-12,15-20,27-28,32-36,39H,13-14,21-26H2,1-3H3/t28-,32+,33-,34+,35-,38?/m1/s1.

What are the key properties of (5R)-3-[(1S)-1-hydroxy-6,6-bis(phenylsulfanyl)hexyl]-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-phenylselanyloxolan-2-one?

(5R)-3-[(1S)-1-hydroxy-6,6-bis(phenylsulfanyl)hexyl]-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-phenylselanyloxolan-2-one has a molecular weight of 711.89 g/mol, XLogP of 8.76, 15 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-6,6-bis(phenylsulfanyl)hexyl]-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-phenylselanyloxolan-2-one is sourced from PubChem (CID 71662363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).