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

C31H40O4S2 — CID 71662704

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

(2R)-4-[(1R)-1-hydroxy-4,4-bis(phenylsulfanyl)butyl]-3-methyl-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2H-furan-5-one (PubChem CID 71662704) has the molecular formula C31H40O4S2 and a molecular weight of 540.79 g/mol. Its IUPAC name is (2R)-4-[(1R)-1-hydroxy-4,4-bis(phenylsulfanyl)butyl]-3-methyl-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2H-furan-5-one.

Molecular Properties

• Compound Name: (2R)-4-[(1R)-1-hydroxy-4,4-bis(phenylsulfanyl)butyl]-3-methyl-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2H-furan-5-one
• PubChem CID: 71662704
• Molecular Formula: C31H40O4S2
• Molecular Weight: 540.79 g/mol
• Exact Mass: 540.24
• IUPAC Name: (2R)-4-[(1R)-1-hydroxy-4,4-bis(phenylsulfanyl)butyl]-3-methyl-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2H-furan-5-one
• SMILES: CC1=C([C@H](O)CCC(Sc2ccccc2)Sc2ccccc2)C(=O)O[C@H]1O[C@@H]1C[C@H](C)CC[C@H]1C(C)C
• InChI: InChI=1S/C31H40O4S2/c1-20(2)25-16-15-21(3)19-27(25)34-31-22(4)29(30(33)35-31)26(32)17-18-28(36-23-11-7-5-8-12-23)37-24-13-9-6-10-14-24/h5-14,20-21,25-28,31-32H,15-19H2,1-4H3/t21-,25+,26-,27-,31-/m1/s1
• InChIKey: CGQOWTIJPUODJF-VHMUBGNISA-N
• XLogP: 7.72
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.79
LogP ≤ 5	7.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2R)-4-[(1R)-1-hydroxy-4,4-bis(phenylsulfanyl)butyl]-3-methyl-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2H-furan-5-one (CID 71662704) is (2R)-4-[(1R)-1-hydroxy-4,4-bis(phenylsulfanyl)butyl]-3-methyl-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2H-furan-5-one.

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

The canonical SMILES for (2R)-4-[(1R)-1-hydroxy-4,4-bis(phenylsulfanyl)butyl]-3-methyl-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2H-furan-5-one is CC1=C([C@H](O)CCC(Sc2ccccc2)Sc2ccccc2)C(=O)O[C@H]1O[C@@H]1C[C@H](C)CC[C@H]1C(C)C.

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

The InChIKey is CGQOWTIJPUODJF-VHMUBGNISA-N. The full InChI is InChI=1S/C31H40O4S2/c1-20(2)25-16-15-21(3)19-27(25)34-31-22(4)29(30(33)35-31)26(32)17-18-28(36-23-11-7-5-8-12-23)37-24-13-9-6-10-14-24/h5-14,20-21,25-28,31-32H,15-19H2,1-4H3/t21-,25+,26-,27-,31-/m1/s1.

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

(2R)-4-[(1R)-1-hydroxy-4,4-bis(phenylsulfanyl)butyl]-3-methyl-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2H-furan-5-one has a molecular weight of 540.79 g/mol, XLogP of 7.72, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-4-[(1R)-1-hydroxy-4,4-bis(phenylsulfanyl)butyl]-3-methyl-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2H-furan-5-one is sourced from PubChem (CID 71662704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).