(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

C38H48O4S2Se — CID 71663083

IUPAC(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
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1O[C@H]1CC([Se]c2ccccc2)([C@H](O)CCCCC(Sc2ccccc2)Sc2ccccc2)C(=O)O1
InChIInChI=1S/C38H48O4S2Se/c1-27(2)32-24-23-28(3)25-33(32)41-35-26-38(37(40)42-35,45-31-19-11-6-12-20-31)34(39)21-13-14-22-36(43-29-15-7-4-8-16-29)44-30-17-9-5-10-18-30/h4-12,15-20,27-28,32-36,39H,13-14,21-26H2,1-3H3/t28-,32+,33-,34-,35-,38?/m1/s1
InChIKeyUYBIQUDWOSEJBM-YYZHNEJASA-N
MW711.89 g/mol
LogP8.76
Rot. Bonds15

About (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

(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 (PubChem CID 71663083) has the molecular formula C38H48O4S2Se and a molecular weight of 711.89 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID71663083
Molecular FormulaC38H48O4S2Se
Molecular Weight711.89 g/mol
Exact Mass712.22
IUPAC Name(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
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1O[C@H]1CC([Se]c2ccccc2)([C@H](O)CCCCC(Sc2ccccc2)Sc2ccccc2)C(=O)O1
InChIInChI=1S/C38H48O4S2Se/c1-27(2)32-24-23-28(3)25-33(32)41-35-26-38(37(40)42-35,45-31-19-11-6-12-20-31)34(39)21-13-14-22-36(43-29-15-7-4-8-16-29)44-30-17-9-5-10-18-30/h4-12,15-20,27-28,32-36,39H,13-14,21-26H2,1-3H3/t28-,32+,33-,34-,35-,38?/m1/s1
InChIKeyUYBIQUDWOSEJBM-YYZHNEJASA-N
XLogP8.76
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.89
LogP ≤ 58.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(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
(3R,4S)-4-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-(2-oxocyclohexyl)-3-phenylsulfanylbutanoic acid
CID 10647060
(4R,5R)-4-[bis(phenylsulfanyl)methyl]-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyoxolan-2-one
CID 56849997
(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
(2R)-4-[(S)-[2-[2,2-bis(phenylsulfanyl)ethyl]phenyl]-hydroxymethyl]-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2H-furan-5-one
CID 71661474
(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
(2R)-4-[(S)-[2-[bis(phenylsulfanyl)methyl]phenyl]-hydroxymethyl]-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2H-furan-5-one
CID 71662366
(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
[1-(5-Butyl-2-oxo-3-phenylselanyloxolan-3-yl)-4,4-bis(phenylsulfanyl)butyl] acetate
CID 71662703

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O[C@H]1CC([Se]c2ccccc2)([C@H](O)CCCCC(Sc2ccccc2)Sc2ccccc2)C(=O)O1.
What is the InChIKey of (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?
The InChIKey is UYBIQUDWOSEJBM-YYZHNEJASA-N. The full InChI is InChI=1S/C38H48O4S2Se/c1-27(2)32-24-23-28(3)25-33(32)41-35-26-38(37(40)42-35,45-31-19-11-6-12-20-31)34(39)21-13-14-22-36(43-29-15-7-4-8-16-29)44-30-17-9-5-10-18-30/h4-12,15-20,27-28,32-36,39H,13-14,21-26H2,1-3H3/t28-,32+,33-,34-,35-,38?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 711.89 g/mol, XLogP of 8.76, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 71663083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).