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

C37H46O4S2Se — CID 71661288

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

(5R)-3-[(1S)-1-hydroxy-5,5-bis(phenylsulfanyl)pentyl]-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-phenylselanyloxolan-2-one (PubChem CID 71661288) has the molecular formula C37H46O4S2Se and a molecular weight of 697.87 g/mol. Its IUPAC name is (5R)-3-[(1S)-1-hydroxy-5,5-bis(phenylsulfanyl)pentyl]-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-phenylselanyloxolan-2-one.

Molecular Properties

• Compound Name: (5R)-3-[(1S)-1-hydroxy-5,5-bis(phenylsulfanyl)pentyl]-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-phenylselanyloxolan-2-one
• PubChem CID: 71661288
• Molecular Formula: C37H46O4S2Se
• Molecular Weight: 697.87 g/mol
• Exact Mass: 698.20
• IUPAC Name: (5R)-3-[(1S)-1-hydroxy-5,5-bis(phenylsulfanyl)pentyl]-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)CCCC(Sc2ccccc2)Sc2ccccc2)C(=O)O1
• InChI: InChI=1S/C37H46O4S2Se/c1-26(2)31-23-22-27(3)24-32(31)40-34-25-37(36(39)41-34,44-30-18-11-6-12-19-30)33(38)20-13-21-35(42-28-14-7-4-8-15-28)43-29-16-9-5-10-17-29/h4-12,14-19,26-27,31-35,38H,13,20-25H2,1-3H3/t27-,31+,32-,33+,34-,37?/m1/s1
• InChIKey: MEZOPFHJKDFDNP-YOYPVGKBSA-N
• XLogP: 8.37
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.87
LogP ≤ 5	8.37
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-5,5-bis(phenylsulfanyl)pentyl]-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-phenylselanyloxolan-2-one?

The IUPAC name of (5R)-3-[(1S)-1-hydroxy-5,5-bis(phenylsulfanyl)pentyl]-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-phenylselanyloxolan-2-one (CID 71661288) is (5R)-3-[(1S)-1-hydroxy-5,5-bis(phenylsulfanyl)pentyl]-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-5,5-bis(phenylsulfanyl)pentyl]-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-phenylselanyloxolan-2-one?

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

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

The InChIKey is MEZOPFHJKDFDNP-YOYPVGKBSA-N. The full InChI is InChI=1S/C37H46O4S2Se/c1-26(2)31-23-22-27(3)24-32(31)40-34-25-37(36(39)41-34,44-30-18-11-6-12-19-30)33(38)20-13-21-35(42-28-14-7-4-8-15-28)43-29-16-9-5-10-17-29/h4-12,14-19,26-27,31-35,38H,13,20-25H2,1-3H3/t27-,31+,32-,33+,34-,37?/m1/s1.

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

(5R)-3-[(1S)-1-hydroxy-5,5-bis(phenylsulfanyl)pentyl]-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-phenylselanyloxolan-2-one has a molecular weight of 697.87 g/mol, XLogP of 8.37, 14 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-5,5-bis(phenylsulfanyl)pentyl]-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-phenylselanyloxolan-2-one is sourced from PubChem (CID 71661288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).