[(S)-[2-[bis(phenylsulfanyl)methyl]phenyl]-[(2R)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxo-2H-furan-4-yl]methyl] acetate

C36H40O5S2 — CID 71662522

IUPAC[(S)-[2-[bis(phenylsulfanyl)methyl]phenyl]-[(2R)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxo-2H-furan-4-yl]methyl] acetate
SMILESCC(=O)O[C@H](C1=C[C@H](O[C@@H]2C[C@H](C)CCC2C(C)C)OC1=O)c1ccccc1C(Sc1ccccc1)Sc1ccccc1
InChIInChI=1S/C36H40O5S2/c1-23(2)28-20-19-24(3)21-32(28)40-33-22-31(35(38)41-33)34(39-25(4)37)29-17-11-12-18-30(29)36(42-26-13-7-5-8-14-26)43-27-15-9-6-10-16-27/h5-18,22-24,28,32-34,36H,19-21H2,1-4H3/t24-,28?,32-,33-,34+/m1/s1
InChIKeyATOPKOFOHCPRQM-DDMCYVTKSA-N
MW616.85 g/mol
LogP9.16
Rot. Bonds11

About [(S)-[2-[bis(phenylsulfanyl)methyl]phenyl]-[(2R)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxo-2H-furan-4-yl]methyl] acetate

[(S)-[2-[bis(phenylsulfanyl)methyl]phenyl]-[(2R)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxo-2H-furan-4-yl]methyl] acetate (PubChem CID 71662522) has the molecular formula C36H40O5S2 and a molecular weight of 616.85 g/mol. Its IUPAC name is [(S)-[2-[bis(phenylsulfanyl)methyl]phenyl]-[(2R)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxo-2H-furan-4-yl]methyl] acetate.

Molecular Properties

Compound Name[(S)-[2-[bis(phenylsulfanyl)methyl]phenyl]-[(2R)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxo-2H-furan-4-yl]methyl] acetate
PubChem CID71662522
Molecular FormulaC36H40O5S2
Molecular Weight616.85 g/mol
Exact Mass616.23
IUPAC Name[(S)-[2-[bis(phenylsulfanyl)methyl]phenyl]-[(2R)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxo-2H-furan-4-yl]methyl] acetate
SMILESCC(=O)O[C@H](C1=C[C@H](O[C@@H]2C[C@H](C)CCC2C(C)C)OC1=O)c1ccccc1C(Sc1ccccc1)Sc1ccccc1
InChIInChI=1S/C36H40O5S2/c1-23(2)28-20-19-24(3)21-32(28)40-33-22-31(35(38)41-33)34(39-25(4)37)29-17-11-12-18-30(29)36(42-26-13-7-5-8-14-26)43-27-15-9-6-10-16-27/h5-18,22-24,28,32-34,36H,19-21H2,1-4H3/t24-,28?,32-,33-,34+/m1/s1
InChIKeyATOPKOFOHCPRQM-DDMCYVTKSA-N
XLogP9.16
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.85
LogP ≤ 59.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(S)-[2-[bis(phenylsulfanyl)methyl]phenyl]-[(2R)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxo-2H-furan-4-yl]methyl] acetate?
The IUPAC name of [(S)-[2-[bis(phenylsulfanyl)methyl]phenyl]-[(2R)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxo-2H-furan-4-yl]methyl] acetate (CID 71662522) is [(S)-[2-[bis(phenylsulfanyl)methyl]phenyl]-[(2R)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxo-2H-furan-4-yl]methyl] acetate.
What is the SMILES notation for [(S)-[2-[bis(phenylsulfanyl)methyl]phenyl]-[(2R)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxo-2H-furan-4-yl]methyl] acetate?
The canonical SMILES for [(S)-[2-[bis(phenylsulfanyl)methyl]phenyl]-[(2R)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxo-2H-furan-4-yl]methyl] acetate is CC(=O)O[C@H](C1=C[C@H](O[C@@H]2C[C@H](C)CCC2C(C)C)OC1=O)c1ccccc1C(Sc1ccccc1)Sc1ccccc1.
What is the InChIKey of [(S)-[2-[bis(phenylsulfanyl)methyl]phenyl]-[(2R)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxo-2H-furan-4-yl]methyl] acetate?
The InChIKey is ATOPKOFOHCPRQM-DDMCYVTKSA-N. The full InChI is InChI=1S/C36H40O5S2/c1-23(2)28-20-19-24(3)21-32(28)40-33-22-31(35(38)41-33)34(39-25(4)37)29-17-11-12-18-30(29)36(42-26-13-7-5-8-14-26)43-27-15-9-6-10-16-27/h5-18,22-24,28,32-34,36H,19-21H2,1-4H3/t24-,28?,32-,33-,34+/m1/s1.
What are the key properties of [(S)-[2-[bis(phenylsulfanyl)methyl]phenyl]-[(2R)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxo-2H-furan-4-yl]methyl] acetate?
[(S)-[2-[bis(phenylsulfanyl)methyl]phenyl]-[(2R)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxo-2H-furan-4-yl]methyl] acetate has a molecular weight of 616.85 g/mol, XLogP of 9.16, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(S)-[2-[bis(phenylsulfanyl)methyl]phenyl]-[(2R)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxo-2H-furan-4-yl]methyl] acetate is sourced from PubChem (CID 71662522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).