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

C30H38O8S2 — CID 71662525

IUPAC(2R)-4-[(1R)-4,4-bis(benzenesulfonyl)-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)c2ccccc2)S(=O)(=O)c2ccccc2)C(=O)O1
InChIInChI=1S/C30H38O8S2/c1-20(2)24-15-14-21(3)18-27(24)37-28-19-25(30(32)38-28)26(31)16-17-29(39(33,34)22-10-6-4-7-11-22)40(35,36)23-12-8-5-9-13-23/h4-13,19-21,24,26-29,31H,14-18H2,1-3H3/t21-,24+,26-,27-,28-/m1/s1
InChIKeyMXWAABLLJCQGCQ-XXLMODACSA-N
MW590.76 g/mol
LogP4.69
Rot. Bonds11

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

(2R)-4-[(1R)-4,4-bis(benzenesulfonyl)-1-hydroxybutyl]-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2H-furan-5-one (PubChem CID 71662525) has the molecular formula C30H38O8S2 and a molecular weight of 590.76 g/mol. Its IUPAC name is (2R)-4-[(1R)-4,4-bis(benzenesulfonyl)-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(benzenesulfonyl)-1-hydroxybutyl]-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2H-furan-5-one
PubChem CID71662525
Molecular FormulaC30H38O8S2
Molecular Weight590.76 g/mol
Exact Mass590.20
IUPAC Name(2R)-4-[(1R)-4,4-bis(benzenesulfonyl)-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)c2ccccc2)S(=O)(=O)c2ccccc2)C(=O)O1
InChIInChI=1S/C30H38O8S2/c1-20(2)24-15-14-21(3)18-27(24)37-28-19-25(30(32)38-28)26(31)16-17-29(39(33,34)22-10-6-4-7-11-22)40(35,36)23-12-8-5-9-13-23/h4-13,19-21,24,26-29,31H,14-18H2,1-3H3/t21-,24+,26-,27-,28-/m1/s1
InChIKeyMXWAABLLJCQGCQ-XXLMODACSA-N
XLogP4.69
TPSA124.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.76
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2R)-4-[(1R)-4,4-bis(benzenesulfonyl)-1-hydroxybutyl]-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2H-furan-5-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-[(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
[(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-[(S)-[2-[bis(phenylsulfanyl)methyl]phenyl]-hydroxymethyl]-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2H-furan-5-one
CID 71662366
(2R)-4-chloro-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2H-furan-5-one
CID 102241496
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] benzenesulfonate
CID 11033794
(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
(1R,2R,5R,6S,7S)-6-(benzenesulfonyl)-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one
CID 11190009
(3S,3aS,9aR)-3a-methyl-3-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3,4,9,9a-tetrahydrobenzo[f][2]benzofuran-1-one
CID 59990981

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[(1R)-4,4-bis(benzenesulfonyl)-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(benzenesulfonyl)-1-hydroxybutyl]-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2H-furan-5-one (CID 71662525) is (2R)-4-[(1R)-4,4-bis(benzenesulfonyl)-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(benzenesulfonyl)-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(benzenesulfonyl)-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)c2ccccc2)S(=O)(=O)c2ccccc2)C(=O)O1.
What is the InChIKey of (2R)-4-[(1R)-4,4-bis(benzenesulfonyl)-1-hydroxybutyl]-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2H-furan-5-one?
The InChIKey is MXWAABLLJCQGCQ-XXLMODACSA-N. The full InChI is InChI=1S/C30H38O8S2/c1-20(2)24-15-14-21(3)18-27(24)37-28-19-25(30(32)38-28)26(31)16-17-29(39(33,34)22-10-6-4-7-11-22)40(35,36)23-12-8-5-9-13-23/h4-13,19-21,24,26-29,31H,14-18H2,1-3H3/t21-,24+,26-,27-,28-/m1/s1.
What are the key properties of (2R)-4-[(1R)-4,4-bis(benzenesulfonyl)-1-hydroxybutyl]-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2H-furan-5-one?
(2R)-4-[(1R)-4,4-bis(benzenesulfonyl)-1-hydroxybutyl]-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2H-furan-5-one has a molecular weight of 590.76 g/mol, XLogP of 4.69, 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(benzenesulfonyl)-1-hydroxybutyl]-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2H-furan-5-one is sourced from PubChem (CID 71662525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).