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

C35H39FO4S2 — CID 71661662

IUPAC(2R)-4-[(S)-[2-[2,2-bis(phenylsulfanyl)ethyl]-5-fluorophenyl]-hydroxymethyl]-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2H-furan-5-one
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1O[C@H]1C=C([C@@H](O)c2cc(F)ccc2CC(Sc2ccccc2)Sc2ccccc2)C(=O)O1
InChIInChI=1S/C35H39FO4S2/c1-22(2)28-17-14-23(3)18-31(28)39-32-21-30(35(38)40-32)34(37)29-20-25(36)16-15-24(29)19-33(41-26-10-6-4-7-11-26)42-27-12-8-5-9-13-27/h4-13,15-16,20-23,28,31-34,37H,14,17-19H2,1-3H3/t23-,28+,31-,32-,34+/m1/s1
InChIKeyONVDYJYAZZPMJK-PKGZMCEDSA-N
MW606.83 g/mol
LogP8.60
Rot. Bonds11

About (2R)-4-[(S)-[2-[2,2-bis(phenylsulfanyl)ethyl]-5-fluorophenyl]-hydroxymethyl]-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]-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2H-furan-5-one (PubChem CID 71661662) has the molecular formula C35H39FO4S2 and a molecular weight of 606.83 g/mol. Its IUPAC name is (2R)-4-[(S)-[2-[2,2-bis(phenylsulfanyl)ethyl]-5-fluorophenyl]-hydroxymethyl]-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]-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2H-furan-5-one
PubChem CID71661662
Molecular FormulaC35H39FO4S2
Molecular Weight606.83 g/mol
Exact Mass606.23
IUPAC Name(2R)-4-[(S)-[2-[2,2-bis(phenylsulfanyl)ethyl]-5-fluorophenyl]-hydroxymethyl]-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2H-furan-5-one
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1O[C@H]1C=C([C@@H](O)c2cc(F)ccc2CC(Sc2ccccc2)Sc2ccccc2)C(=O)O1
InChIInChI=1S/C35H39FO4S2/c1-22(2)28-17-14-23(3)18-31(28)39-32-21-30(35(38)40-32)34(37)29-20-25(36)16-15-24(29)19-33(41-26-10-6-4-7-11-26)42-27-12-8-5-9-13-27/h4-13,15-16,20-23,28,31-34,37H,14,17-19H2,1-3H3/t23-,28+,31-,32-,34+/m1/s1
InChIKeyONVDYJYAZZPMJK-PKGZMCEDSA-N
XLogP8.60
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.83
LogP ≤ 58.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 (2R)-4-[(S)-[2-[2,2-bis(phenylsulfanyl)ethyl]-5-fluorophenyl]-hydroxymethyl]-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]-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2H-furan-5-one (CID 71661662) is (2R)-4-[(S)-[2-[2,2-bis(phenylsulfanyl)ethyl]-5-fluorophenyl]-hydroxymethyl]-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]-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]-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2H-furan-5-one is CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O[C@H]1C=C([C@@H](O)c2cc(F)ccc2CC(Sc2ccccc2)Sc2ccccc2)C(=O)O1.
What is the InChIKey of (2R)-4-[(S)-[2-[2,2-bis(phenylsulfanyl)ethyl]-5-fluorophenyl]-hydroxymethyl]-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2H-furan-5-one?
The InChIKey is ONVDYJYAZZPMJK-PKGZMCEDSA-N. The full InChI is InChI=1S/C35H39FO4S2/c1-22(2)28-17-14-23(3)18-31(28)39-32-21-30(35(38)40-32)34(37)29-20-25(36)16-15-24(29)19-33(41-26-10-6-4-7-11-26)42-27-12-8-5-9-13-27/h4-13,15-16,20-23,28,31-34,37H,14,17-19H2,1-3H3/t23-,28+,31-,32-,34+/m1/s1.
What are the key properties of (2R)-4-[(S)-[2-[2,2-bis(phenylsulfanyl)ethyl]-5-fluorophenyl]-hydroxymethyl]-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]-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2H-furan-5-one has a molecular weight of 606.83 g/mol, XLogP of 8.60, 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]-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2H-furan-5-one is sourced from PubChem (CID 71661662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).