[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (R)-3,5-ditert-butyl-4-methoxybenzenesulfinate

C25H42O3S — CID 10550180

IUPAC[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (R)-3,5-ditert-butyl-4-methoxybenzenesulfinate
SMILESCOc1c(C(C)(C)C)cc([S@](=O)O[C@@H]2C[C@H](C)CCC2C(C)C)cc1C(C)(C)C
InChIInChI=1S/C25H42O3S/c1-16(2)19-12-11-17(3)13-22(19)28-29(26)18-14-20(24(4,5)6)23(27-10)21(15-18)25(7,8)9/h14-17,19,22H,11-13H2,1-10H3/t17-,19?,22-,29-/m1/s1
InChIKeyWYXHHFJGANJNRO-IESODQNRSA-N
MW422.68 g/mol
LogP6.79
Rot. Bonds5

About [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (R)-3,5-ditert-butyl-4-methoxybenzenesulfinate

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (R)-3,5-ditert-butyl-4-methoxybenzenesulfinate (PubChem CID 10550180) has the molecular formula C25H42O3S and a molecular weight of 422.68 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (R)-3,5-ditert-butyl-4-methoxybenzenesulfinate.

Molecular Properties

Compound Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (R)-3,5-ditert-butyl-4-methoxybenzenesulfinate
PubChem CID10550180
Molecular FormulaC25H42O3S
Molecular Weight422.68 g/mol
Exact Mass422.29
IUPAC Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (R)-3,5-ditert-butyl-4-methoxybenzenesulfinate
SMILESCOc1c(C(C)(C)C)cc([S@](=O)O[C@@H]2C[C@H](C)CCC2C(C)C)cc1C(C)(C)C
InChIInChI=1S/C25H42O3S/c1-16(2)19-12-11-17(3)13-22(19)28-29(26)18-14-20(24(4,5)6)23(27-10)21(15-18)25(7,8)9/h14-17,19,22H,11-13H2,1-10H3/t17-,19?,22-,29-/m1/s1
InChIKeyWYXHHFJGANJNRO-IESODQNRSA-N
XLogP6.79
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.68
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (R)-3,5-ditert-butyl-4-methoxybenzenesulfinate with MolForge

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Related Compounds

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-iodobenzenesulfinate
CID 134935222
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (R)-furan-2-sulfinate
CID 10978536
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (R)-trifluoromethanesulfinate
CID 11161606
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (S)-ethanesulfinate
CID 178184208
tert-butyl-[2-tert-butyl-5-methoxy-4-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxynaphthalen-1-yl]oxy-dimethylsilane
CID 101240817
trans-(2R,4R)-4-methyl-2-[(2-methylpropan-2-yl)oxy]-1-propan-2-ylcyclohexane
CID 137488514
(1S,2R,4R)-4-methyl-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-1-propan-2-ylcyclohexane
CID 142760387
[(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-bromo-2-methylpropanoate
CID 172643840
1-methoxy-4-[(4-methoxyphenyl)-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]benzene
CID 102295766
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-tert-butyl-4-isocyanobenzoate
CID 101425692
4,8-ditert-butyl-1,2,10,11-tetramethyl-6-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxybenzo[d][1,3,2]benzodioxaphosphepine 6-oxide
CID 67473224
1-(5-methyl-2-propan-2-ylcyclohexyl)oxyethane-1,1-diol
CID 143659959

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (R)-3,5-ditert-butyl-4-methoxybenzenesulfinate?
The IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (R)-3,5-ditert-butyl-4-methoxybenzenesulfinate (CID 10550180) is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (R)-3,5-ditert-butyl-4-methoxybenzenesulfinate.
What is the SMILES notation for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (R)-3,5-ditert-butyl-4-methoxybenzenesulfinate?
The canonical SMILES for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (R)-3,5-ditert-butyl-4-methoxybenzenesulfinate is COc1c(C(C)(C)C)cc([S@](=O)O[C@@H]2C[C@H](C)CCC2C(C)C)cc1C(C)(C)C.
What is the InChIKey of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (R)-3,5-ditert-butyl-4-methoxybenzenesulfinate?
The InChIKey is WYXHHFJGANJNRO-IESODQNRSA-N. The full InChI is InChI=1S/C25H42O3S/c1-16(2)19-12-11-17(3)13-22(19)28-29(26)18-14-20(24(4,5)6)23(27-10)21(15-18)25(7,8)9/h14-17,19,22H,11-13H2,1-10H3/t17-,19?,22-,29-/m1/s1.
What are the key properties of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (R)-3,5-ditert-butyl-4-methoxybenzenesulfinate?
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (R)-3,5-ditert-butyl-4-methoxybenzenesulfinate has a molecular weight of 422.68 g/mol, XLogP of 6.79, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (R)-3,5-ditert-butyl-4-methoxybenzenesulfinate is sourced from PubChem (CID 10550180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).