[(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

C39H48O5S2Se — CID 71663081

IUPAC[(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
SMILESCC(=O)O[C@H](CCCC(Sc1ccccc1)Sc1ccccc1)C1([Se]c2ccccc2)C[C@H](O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)OC1=O
InChIInChI=1S/C39H48O5S2Se/c1-27(2)33-24-23-28(3)25-34(33)43-36-26-39(38(41)44-36,47-32-19-12-7-13-20-32)35(42-29(4)40)21-14-22-37(45-30-15-8-5-9-16-30)46-31-17-10-6-11-18-31/h5-13,15-20,27-28,33-37H,14,21-26H2,1-4H3/t28-,33+,34-,35-,36-,39?/m1/s1
InChIKeyYUQWCJXPEPPDBC-KVWCOAJBSA-N
MW739.90 g/mol
LogP8.94
Rot. Bonds15

About [(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

[(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 (PubChem CID 71663081) has the molecular formula C39H48O5S2Se and a molecular weight of 739.90 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID71663081
Molecular FormulaC39H48O5S2Se
Molecular Weight739.90 g/mol
Exact Mass740.21
IUPAC Name[(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
SMILESCC(=O)O[C@H](CCCC(Sc1ccccc1)Sc1ccccc1)C1([Se]c2ccccc2)C[C@H](O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)OC1=O
InChIInChI=1S/C39H48O5S2Se/c1-27(2)33-24-23-28(3)25-34(33)43-36-26-39(38(41)44-36,47-32-19-12-7-13-20-32)35(42-29(4)40)21-14-22-37(45-30-15-8-5-9-16-30)46-31-17-10-6-11-18-31/h5-13,15-20,27-28,33-37H,14,21-26H2,1-4H3/t28-,33+,34-,35-,36-,39?/m1/s1
InChIKeyYUQWCJXPEPPDBC-KVWCOAJBSA-N
XLogP8.94
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.90
LogP ≤ 58.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Launch Full Analysis

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
[(2R,3R)-5-oxo-3-[phenyl-bis(phenylsulfanyl)methyl]oxolan-2-yl] acetate
CID 10503736
(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
(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
[(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
(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
(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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)O[C@H](CCCC(Sc1ccccc1)Sc1ccccc1)C1([Se]c2ccccc2)C[C@H](O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)OC1=O.
What is the InChIKey of [(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?
The InChIKey is YUQWCJXPEPPDBC-KVWCOAJBSA-N. The full InChI is InChI=1S/C39H48O5S2Se/c1-27(2)33-24-23-28(3)25-34(33)43-36-26-39(38(41)44-36,47-32-19-12-7-13-20-32)35(42-29(4)40)21-14-22-37(45-30-15-8-5-9-16-30)46-31-17-10-6-11-18-31/h5-13,15-20,27-28,33-37H,14,21-26H2,1-4H3/t28-,33+,34-,35-,36-,39?/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 739.90 g/mol, XLogP of 8.94, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 71663081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).