(5R)-3-[(1R)-4,4-bis[(4-fluorophenyl)sulfanyl]-1-hydroxybutyl]-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-phenylselanyloxolan-2-one

C36H42F2O4S2Se — CID 71662894

IUPAC(5R)-3-[(1R)-4,4-bis[(4-fluorophenyl)sulfanyl]-1-hydroxybutyl]-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-phenylselanyloxolan-2-one
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1O[C@H]1CC([Se]c2ccccc2)([C@H](O)CCC(Sc2ccc(F)cc2)Sc2ccc(F)cc2)C(=O)O1
InChIInChI=1S/C36H42F2O4S2Se/c1-23(2)30-18-9-24(3)21-31(30)41-33-22-36(35(40)42-33,45-29-7-5-4-6-8-29)32(39)19-20-34(43-27-14-10-25(37)11-15-27)44-28-16-12-26(38)13-17-28/h4-8,10-17,23-24,30-34,39H,9,18-22H2,1-3H3/t24-,30+,31-,32-,33-,36?/m1/s1
InChIKeyMBDNSRSOKSZEIO-MQRAIFOZSA-N
MW719.82 g/mol
LogP8.26
Rot. Bonds13

About (5R)-3-[(1R)-4,4-bis[(4-fluorophenyl)sulfanyl]-1-hydroxybutyl]-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-phenylselanyloxolan-2-one

(5R)-3-[(1R)-4,4-bis[(4-fluorophenyl)sulfanyl]-1-hydroxybutyl]-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-phenylselanyloxolan-2-one (PubChem CID 71662894) has the molecular formula C36H42F2O4S2Se and a molecular weight of 719.82 g/mol. Its IUPAC name is (5R)-3-[(1R)-4,4-bis[(4-fluorophenyl)sulfanyl]-1-hydroxybutyl]-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-phenylselanyloxolan-2-one.

Molecular Properties

Compound Name(5R)-3-[(1R)-4,4-bis[(4-fluorophenyl)sulfanyl]-1-hydroxybutyl]-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-phenylselanyloxolan-2-one
PubChem CID71662894
Molecular FormulaC36H42F2O4S2Se
Molecular Weight719.82 g/mol
Exact Mass720.17
IUPAC Name(5R)-3-[(1R)-4,4-bis[(4-fluorophenyl)sulfanyl]-1-hydroxybutyl]-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-phenylselanyloxolan-2-one
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1O[C@H]1CC([Se]c2ccccc2)([C@H](O)CCC(Sc2ccc(F)cc2)Sc2ccc(F)cc2)C(=O)O1
InChIInChI=1S/C36H42F2O4S2Se/c1-23(2)30-18-9-24(3)21-31(30)41-33-22-36(35(40)42-33,45-29-7-5-4-6-8-29)32(39)19-20-34(43-27-14-10-25(37)11-15-27)44-28-16-12-26(38)13-17-28/h4-8,10-17,23-24,30-34,39H,9,18-22H2,1-3H3/t24-,30+,31-,32-,33-,36?/m1/s1
InChIKeyMBDNSRSOKSZEIO-MQRAIFOZSA-N
XLogP8.26
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.82
LogP ≤ 58.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (5R)-3-[(1R)-4,4-bis[(4-fluorophenyl)sulfanyl]-1-hydroxybutyl]-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-phenylselanyloxolan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
(5R)-3-[(1S)-4,4-bis[(4-fluorophenyl)sulfanyl]-1-hydroxybutyl]-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-phenylselanyloxolan-2-one
CID 71663990
(3R,4R,5R)-3-methyl-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-[phenyl-bis(phenylsulfanyl)methyl]oxolan-2-one
CID 10370580
(4R,5R)-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-[phenyl-bis(phenylsulfanyl)methyl]oxolan-2-one
CID 10392689
(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
(5R)-3-[(1S)-1-hydroxy-6,6-bis(phenylsulfanyl)hexyl]-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-phenylselanyloxolan-2-one
CID 71662363
(5R)-3-[(1R)-1-hydroxy-4,4-bis(phenylsulfanyl)butyl]-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-phenylselanyloxolan-2-one
CID 71662524
(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
(5R)-3-[(1R)-1-hydroxy-5,5-bis(phenylsulfanyl)pentyl]-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-phenylselanyloxolan-2-one
CID 71662897
[(1R)-1-[(5R)-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxo-3-phenylselanyloxolan-3-yl]-5,5-bis(phenylsulfanyl)pentyl] acetate
CID 71663081
(5R)-3-[(1R)-1-hydroxy-6,6-bis(phenylsulfanyl)hexyl]-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-phenylselanyloxolan-2-one
CID 71663083
(5R)-3-[(1S)-1-hydroxy-4,4-bis(phenylsulfanyl)butyl]-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-phenylselanyloxolan-2-one
CID 71663639

Frequently Asked Questions

What is the IUPAC name of (5R)-3-[(1R)-4,4-bis[(4-fluorophenyl)sulfanyl]-1-hydroxybutyl]-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-phenylselanyloxolan-2-one?
The IUPAC name of (5R)-3-[(1R)-4,4-bis[(4-fluorophenyl)sulfanyl]-1-hydroxybutyl]-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-phenylselanyloxolan-2-one (CID 71662894) is (5R)-3-[(1R)-4,4-bis[(4-fluorophenyl)sulfanyl]-1-hydroxybutyl]-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-phenylselanyloxolan-2-one.
What is the SMILES notation for (5R)-3-[(1R)-4,4-bis[(4-fluorophenyl)sulfanyl]-1-hydroxybutyl]-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-phenylselanyloxolan-2-one?
The canonical SMILES for (5R)-3-[(1R)-4,4-bis[(4-fluorophenyl)sulfanyl]-1-hydroxybutyl]-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)CCC(Sc2ccc(F)cc2)Sc2ccc(F)cc2)C(=O)O1.
What is the InChIKey of (5R)-3-[(1R)-4,4-bis[(4-fluorophenyl)sulfanyl]-1-hydroxybutyl]-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-phenylselanyloxolan-2-one?
The InChIKey is MBDNSRSOKSZEIO-MQRAIFOZSA-N. The full InChI is InChI=1S/C36H42F2O4S2Se/c1-23(2)30-18-9-24(3)21-31(30)41-33-22-36(35(40)42-33,45-29-7-5-4-6-8-29)32(39)19-20-34(43-27-14-10-25(37)11-15-27)44-28-16-12-26(38)13-17-28/h4-8,10-17,23-24,30-34,39H,9,18-22H2,1-3H3/t24-,30+,31-,32-,33-,36?/m1/s1.
What are the key properties of (5R)-3-[(1R)-4,4-bis[(4-fluorophenyl)sulfanyl]-1-hydroxybutyl]-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-phenylselanyloxolan-2-one?
(5R)-3-[(1R)-4,4-bis[(4-fluorophenyl)sulfanyl]-1-hydroxybutyl]-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-phenylselanyloxolan-2-one has a molecular weight of 719.82 g/mol, XLogP of 8.26, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-[(1R)-4,4-bis[(4-fluorophenyl)sulfanyl]-1-hydroxybutyl]-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-phenylselanyloxolan-2-one is sourced from PubChem (CID 71662894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).