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

C34H38O4S2 — CID 71662366

IUPAC(2R)-4-[(S)-[2-[bis(phenylsulfanyl)methyl]phenyl]-hydroxymethyl]-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2H-furan-5-one
SMILESCC(C)C1CC[C@@H](C)C[C@H]1O[C@H]1C=C([C@@H](O)c2ccccc2C(Sc2ccccc2)Sc2ccccc2)C(=O)O1
InChIInChI=1S/C34H38O4S2/c1-22(2)26-19-18-23(3)20-30(26)37-31-21-29(33(36)38-31)32(35)27-16-10-11-17-28(27)34(39-24-12-6-4-7-13-24)40-25-14-8-5-9-15-25/h4-17,21-23,26,30-32,34-35H,18-20H2,1-3H3/t23-,26?,30-,31-,32+/m1/s1
InChIKeyAADPJZXRQJQTGQ-BLKUWIAYSA-N
MW574.81 g/mol
LogP8.59
Rot. Bonds10

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

(2R)-4-[(S)-[2-[bis(phenylsulfanyl)methyl]phenyl]-hydroxymethyl]-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2H-furan-5-one (PubChem CID 71662366) has the molecular formula C34H38O4S2 and a molecular weight of 574.81 g/mol. Its IUPAC name is (2R)-4-[(S)-[2-[bis(phenylsulfanyl)methyl]phenyl]-hydroxymethyl]-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2H-furan-5-one.

Molecular Properties

Compound Name(2R)-4-[(S)-[2-[bis(phenylsulfanyl)methyl]phenyl]-hydroxymethyl]-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2H-furan-5-one
PubChem CID71662366
Molecular FormulaC34H38O4S2
Molecular Weight574.81 g/mol
Exact Mass574.22
IUPAC Name(2R)-4-[(S)-[2-[bis(phenylsulfanyl)methyl]phenyl]-hydroxymethyl]-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2H-furan-5-one
SMILESCC(C)C1CC[C@@H](C)C[C@H]1O[C@H]1C=C([C@@H](O)c2ccccc2C(Sc2ccccc2)Sc2ccccc2)C(=O)O1
InChIInChI=1S/C34H38O4S2/c1-22(2)26-19-18-23(3)20-30(26)37-31-21-29(33(36)38-31)32(35)27-16-10-11-17-28(27)34(39-24-12-6-4-7-13-24)40-25-14-8-5-9-15-25/h4-17,21-23,26,30-32,34-35H,18-20H2,1-3H3/t23-,26?,30-,31-,32+/m1/s1
InChIKeyAADPJZXRQJQTGQ-BLKUWIAYSA-N
XLogP8.59
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.81
LogP ≤ 58.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R)-4-[(S)-[2-[bis(phenylsulfanyl)methyl]phenyl]-hydroxymethyl]-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2H-furan-5-one with MolForge

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Launch Full Analysis

Related Compounds

(2R)-4-[(1R)-4,4-bis(benzenesulfonyl)-1-hydroxybutyl]-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2H-furan-5-one
CID 71662525
(2R)-4-chloro-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2H-furan-5-one
CID 102241496
(2R)-4-[(1R)-4,4-bis[(4-fluorophenyl)sulfonyl]-1-hydroxybutyl]-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2H-furan-5-one
CID 71662895
[(S)-[(2R)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxo-2H-furan-4-yl]-[2-[[methyl-tri(propan-2-yl)silyloxycarbonylamino]methyl]phenyl]methyl] acetate
CID 57382475
(2R)-2-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2H-furan-5-one
CID 12037499
(2S)-2-[(1R,2S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2H-furan-5-one
CID 57325346
(2R)-2-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2H-furan-5-one
CID 12889153
2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2H-furan-5-one
CID 3732429
3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-phenyl-1-[phenyl(phenylsulfanyl)methyl]azetidin-2-one
CID 11762819
[(1R)-4,4-bis[(4-fluorophenyl)sulfonyl]-1-[(2R)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxo-2H-furan-4-yl]butyl] acetate
CID 71662896
[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylsulfanylphosphoryl]benzene
CID 132512875
[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]benzene
CID 11792591

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[(S)-[2-[bis(phenylsulfanyl)methyl]phenyl]-hydroxymethyl]-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2H-furan-5-one?
The IUPAC name of (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) is (2R)-4-[(S)-[2-[bis(phenylsulfanyl)methyl]phenyl]-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-[bis(phenylsulfanyl)methyl]phenyl]-hydroxymethyl]-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2H-furan-5-one?
The canonical SMILES for (2R)-4-[(S)-[2-[bis(phenylsulfanyl)methyl]phenyl]-hydroxymethyl]-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2H-furan-5-one is CC(C)C1CC[C@@H](C)C[C@H]1O[C@H]1C=C([C@@H](O)c2ccccc2C(Sc2ccccc2)Sc2ccccc2)C(=O)O1.
What is the InChIKey of (2R)-4-[(S)-[2-[bis(phenylsulfanyl)methyl]phenyl]-hydroxymethyl]-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2H-furan-5-one?
The InChIKey is AADPJZXRQJQTGQ-BLKUWIAYSA-N. The full InChI is InChI=1S/C34H38O4S2/c1-22(2)26-19-18-23(3)20-30(26)37-31-21-29(33(36)38-31)32(35)27-16-10-11-17-28(27)34(39-24-12-6-4-7-13-24)40-25-14-8-5-9-15-25/h4-17,21-23,26,30-32,34-35H,18-20H2,1-3H3/t23-,26?,30-,31-,32+/m1/s1.
What are the key properties of (2R)-4-[(S)-[2-[bis(phenylsulfanyl)methyl]phenyl]-hydroxymethyl]-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2H-furan-5-one?
(2R)-4-[(S)-[2-[bis(phenylsulfanyl)methyl]phenyl]-hydroxymethyl]-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2H-furan-5-one has a molecular weight of 574.81 g/mol, XLogP of 8.59, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[(S)-[2-[bis(phenylsulfanyl)methyl]phenyl]-hydroxymethyl]-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2H-furan-5-one is sourced from PubChem (CID 71662366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).