(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

C30H36F2O8S2 — CID 71662895

IUPAC(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
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1O[C@H]1C=C([C@H](O)CCC(S(=O)(=O)c2ccc(F)cc2)S(=O)(=O)c2ccc(F)cc2)C(=O)O1
InChIInChI=1S/C30H36F2O8S2/c1-18(2)24-13-4-19(3)16-27(24)39-28-17-25(30(34)40-28)26(33)14-15-29(41(35,36)22-9-5-20(31)6-10-22)42(37,38)23-11-7-21(32)8-12-23/h5-12,17-19,24,26-29,33H,4,13-16H2,1-3H3/t19-,24+,26-,27-,28-/m1/s1
InChIKeyHMUYXASWNCMTKG-VSUCSZIRSA-N
MW626.74 g/mol
LogP4.97
Rot. Bonds11

About (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

(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 (PubChem CID 71662895) has the molecular formula C30H36F2O8S2 and a molecular weight of 626.74 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID71662895
Molecular FormulaC30H36F2O8S2
Molecular Weight626.74 g/mol
Exact Mass626.18
IUPAC Name(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
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1O[C@H]1C=C([C@H](O)CCC(S(=O)(=O)c2ccc(F)cc2)S(=O)(=O)c2ccc(F)cc2)C(=O)O1
InChIInChI=1S/C30H36F2O8S2/c1-18(2)24-13-4-19(3)16-27(24)39-28-17-25(30(34)40-28)26(33)14-15-29(41(35,36)22-9-5-20(31)6-10-22)42(37,38)23-11-7-21(32)8-12-23/h5-12,17-19,24,26-29,33H,4,13-16H2,1-3H3/t19-,24+,26-,27-,28-/m1/s1
InChIKeyHMUYXASWNCMTKG-VSUCSZIRSA-N
XLogP4.97
TPSA124.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.74
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (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 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
[(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
(2R)-4-chloro-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2H-furan-5-one
CID 102241496
(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
(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
(2R)-2-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2H-furan-5-one
CID 12037499
2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2H-furan-5-one
CID 3732429
[(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
CID 136740321
CID 136740321
ethyl-(4-fluorophenyl)-methyl-(5-methyl-2-propan-2-ylcyclohexyl)oxysilane
CID 593339
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] benzenesulfonate
CID 11033794

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O[C@H]1C=C([C@H](O)CCC(S(=O)(=O)c2ccc(F)cc2)S(=O)(=O)c2ccc(F)cc2)C(=O)O1.
What is the InChIKey of (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?
The InChIKey is HMUYXASWNCMTKG-VSUCSZIRSA-N. The full InChI is InChI=1S/C30H36F2O8S2/c1-18(2)24-13-4-19(3)16-27(24)39-28-17-25(30(34)40-28)26(33)14-15-29(41(35,36)22-9-5-20(31)6-10-22)42(37,38)23-11-7-21(32)8-12-23/h5-12,17-19,24,26-29,33H,4,13-16H2,1-3H3/t19-,24+,26-,27-,28-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 626.74 g/mol, XLogP of 4.97, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 71662895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).