[(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

C32H38F2O9S2 — CID 71662896

IUPAC[(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
SMILESCC(=O)O[C@H](CCC(S(=O)(=O)c1ccc(F)cc1)S(=O)(=O)c1ccc(F)cc1)C1=C[C@H](O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)OC1=O
InChIInChI=1S/C32H38F2O9S2/c1-19(2)26-14-5-20(3)17-29(26)42-30-18-27(32(36)43-30)28(41-21(4)35)15-16-31(44(37,38)24-10-6-22(33)7-11-24)45(39,40)25-12-8-23(34)9-13-25/h6-13,18-20,26,28-31H,5,14-17H2,1-4H3/t20-,26+,28-,29-,30-/m1/s1
InChIKeyCAGUZGWQDLOOGQ-JJPXCQKGSA-N
MW668.78 g/mol
LogP5.54
Rot. Bonds12

About [(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

[(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 (PubChem CID 71662896) has the molecular formula C32H38F2O9S2 and a molecular weight of 668.78 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID71662896
Molecular FormulaC32H38F2O9S2
Molecular Weight668.78 g/mol
Exact Mass668.19
IUPAC Name[(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
SMILESCC(=O)O[C@H](CCC(S(=O)(=O)c1ccc(F)cc1)S(=O)(=O)c1ccc(F)cc1)C1=C[C@H](O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)OC1=O
InChIInChI=1S/C32H38F2O9S2/c1-19(2)26-14-5-20(3)17-29(26)42-30-18-27(32(36)43-30)28(41-21(4)35)15-16-31(44(37,38)24-10-6-22(33)7-11-24)45(39,40)25-12-8-23(34)9-13-25/h6-13,18-20,26,28-31H,5,14-17H2,1-4H3/t20-,26+,28-,29-,30-/m1/s1
InChIKeyCAGUZGWQDLOOGQ-JJPXCQKGSA-N
XLogP5.54
TPSA130.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.78
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze [(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 with MolForge

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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
(2R)-4-chloro-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2H-furan-5-one
CID 102241496
[(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)-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
2-(4-fluorophenyl)sulfonyl-N-(3-methylcyclohexyl)propanamide
CID 56797945
(1S,2R,4R)-4-methyl-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-1-propan-2-ylcyclohexane
CID 142760387
(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
(3S,3aS,9aR)-3a-methyl-3-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3,4,9,9a-tetrahydrobenzo[f][2]benzofuran-1-one;(3R,3aR,9aS)-3a-methyl-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3,4,9,9a-tetrahydrobenzo[f][2]benzofuran-1-one;(3R,3aR,9aS)-3a-methyl-3-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3,4,9,9a-tetrahydrobenzo[f][2]benzofuran-1-one;(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 160871106

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)O[C@H](CCC(S(=O)(=O)c1ccc(F)cc1)S(=O)(=O)c1ccc(F)cc1)C1=C[C@H](O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)OC1=O.
What is the InChIKey of [(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?
The InChIKey is CAGUZGWQDLOOGQ-JJPXCQKGSA-N. The full InChI is InChI=1S/C32H38F2O9S2/c1-19(2)26-14-5-20(3)17-29(26)42-30-18-27(32(36)43-30)28(41-21(4)35)15-16-31(44(37,38)24-10-6-22(33)7-11-24)45(39,40)25-12-8-23(34)9-13-25/h6-13,18-20,26,28-31H,5,14-17H2,1-4H3/t20-,26+,28-,29-,30-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 668.78 g/mol, XLogP of 5.54, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 71662896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).