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

C36H41FO4S2 — CID 71661837

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

(2R)-4-[(S)-[2-[2,2-bis(phenylsulfanyl)ethyl]-5-fluorophenyl]-hydroxymethyl]-3-methyl-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2H-furan-5-one (PubChem CID 71661837) has the molecular formula C36H41FO4S2 and a molecular weight of 620.85 g/mol. Its IUPAC name is (2R)-4-[(S)-[2-[2,2-bis(phenylsulfanyl)ethyl]-5-fluorophenyl]-hydroxymethyl]-3-methyl-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2H-furan-5-one.

Molecular Properties

• Compound Name: (2R)-4-[(S)-[2-[2,2-bis(phenylsulfanyl)ethyl]-5-fluorophenyl]-hydroxymethyl]-3-methyl-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2H-furan-5-one
• PubChem CID: 71661837
• Molecular Formula: C36H41FO4S2
• Molecular Weight: 620.85 g/mol
• Exact Mass: 620.24
• IUPAC Name: (2R)-4-[(S)-[2-[2,2-bis(phenylsulfanyl)ethyl]-5-fluorophenyl]-hydroxymethyl]-3-methyl-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2H-furan-5-one
• SMILES: CC1=C([C@@H](O)c2cc(F)ccc2CC(Sc2ccccc2)Sc2ccccc2)C(=O)O[C@H]1O[C@@H]1C[C@H](C)CC[C@H]1C(C)C
• InChI: InChI=1S/C36H41FO4S2/c1-22(2)29-18-15-23(3)19-31(29)40-36-24(4)33(35(39)41-36)34(38)30-21-26(37)17-16-25(30)20-32(42-27-11-7-5-8-12-27)43-28-13-9-6-10-14-28/h5-14,16-17,21-23,29,31-32,34,36,38H,15,18-20H2,1-4H3/t23-,29+,31-,34+,36-/m1/s1
• InChIKey: SBQNLRDXKWRYCW-YYLJYUGDSA-N
• XLogP: 8.99
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.85
LogP ≤ 5	8.99
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-[(S)-[2-[2,2-bis(phenylsulfanyl)ethyl]-5-fluorophenyl]-hydroxymethyl]-3-methyl-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2H-furan-5-one?

The IUPAC name of (2R)-4-[(S)-[2-[2,2-bis(phenylsulfanyl)ethyl]-5-fluorophenyl]-hydroxymethyl]-3-methyl-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2H-furan-5-one (CID 71661837) is (2R)-4-[(S)-[2-[2,2-bis(phenylsulfanyl)ethyl]-5-fluorophenyl]-hydroxymethyl]-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-[(S)-[2-[2,2-bis(phenylsulfanyl)ethyl]-5-fluorophenyl]-hydroxymethyl]-3-methyl-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2H-furan-5-one?

The canonical SMILES for (2R)-4-[(S)-[2-[2,2-bis(phenylsulfanyl)ethyl]-5-fluorophenyl]-hydroxymethyl]-3-methyl-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2H-furan-5-one is CC1=C([C@@H](O)c2cc(F)ccc2CC(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-[(S)-[2-[2,2-bis(phenylsulfanyl)ethyl]-5-fluorophenyl]-hydroxymethyl]-3-methyl-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2H-furan-5-one?

The InChIKey is SBQNLRDXKWRYCW-YYLJYUGDSA-N. The full InChI is InChI=1S/C36H41FO4S2/c1-22(2)29-18-15-23(3)19-31(29)40-36-24(4)33(35(39)41-36)34(38)30-21-26(37)17-16-25(30)20-32(42-27-11-7-5-8-12-27)43-28-13-9-6-10-14-28/h5-14,16-17,21-23,29,31-32,34,36,38H,15,18-20H2,1-4H3/t23-,29+,31-,34+,36-/m1/s1.

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

(2R)-4-[(S)-[2-[2,2-bis(phenylsulfanyl)ethyl]-5-fluorophenyl]-hydroxymethyl]-3-methyl-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2H-furan-5-one has a molecular weight of 620.85 g/mol, XLogP of 8.99, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-4-[(S)-[2-[2,2-bis(phenylsulfanyl)ethyl]-5-fluorophenyl]-hydroxymethyl]-3-methyl-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2H-furan-5-one is sourced from PubChem (CID 71661837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).