[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (3R)-3-[bis(benzenesulfonyl)-fluoromethyl]heptanoate

C30H41FO6S2 — CID 135019282

IUPAC[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (3R)-3-[bis(benzenesulfonyl)-fluoromethyl]heptanoate
SMILESCCCC[C@H](CC(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C)C(F)(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C30H41FO6S2/c1-5-6-13-24(21-29(32)37-28-20-23(4)18-19-27(28)22(2)3)30(31,38(33,34)25-14-9-7-10-15-25)39(35,36)26-16-11-8-12-17-26/h7-12,14-17,22-24,27-28H,5-6,13,18-21H2,1-4H3/t23-,24-,27+,28-/m1/s1
InChIKeyZOXGZPYTHUAGJW-KSZYUSJVSA-N
MW580.78 g/mol
LogP6.76
Rot. Bonds12

About [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (3R)-3-[bis(benzenesulfonyl)-fluoromethyl]heptanoate

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (3R)-3-[bis(benzenesulfonyl)-fluoromethyl]heptanoate (PubChem CID 135019282) has the molecular formula C30H41FO6S2 and a molecular weight of 580.78 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (3R)-3-[bis(benzenesulfonyl)-fluoromethyl]heptanoate.

Molecular Properties

Compound Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (3R)-3-[bis(benzenesulfonyl)-fluoromethyl]heptanoate
PubChem CID135019282
Molecular FormulaC30H41FO6S2
Molecular Weight580.78 g/mol
Exact Mass580.23
IUPAC Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (3R)-3-[bis(benzenesulfonyl)-fluoromethyl]heptanoate
SMILESCCCC[C@H](CC(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C)C(F)(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C30H41FO6S2/c1-5-6-13-24(21-29(32)37-28-20-23(4)18-19-27(28)22(2)3)30(31,38(33,34)25-14-9-7-10-15-25)39(35,36)26-16-11-8-12-17-26/h7-12,14-17,22-24,27-28H,5-6,13,18-21H2,1-4H3/t23-,24-,27+,28-/m1/s1
InChIKeyZOXGZPYTHUAGJW-KSZYUSJVSA-N
XLogP6.76
TPSA94.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.78
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (3R)-3-[bis(benzenesulfonyl)-fluoromethyl]heptanoate 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

[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] (3R)-3-phenylbutanoate
CID 7053819
(5-methyl-2-propan-2-ylcyclohexyl) 3-propan-2-ylheptanoate
CID 71161265
[(1R,2S)-5-methyl-2-propan-2-ylcyclohexyl] 3-hydroxy-3-phenylbutanoate
CID 149190489
[2-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl]-triphenylphosphanium
CID 98143975
[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl]-triphenylphosphanium bromide
CID 18558600
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2,2-difluoro-6-phenylhexanoate
CID 164676063
[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 11086510
[(1R)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 12641355
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-benzamidoacetate
CID 101139746
3-[bis(benzenesulfonyl)-fluoromethyl]heptanal
CID 101481377
(5-methyl-2-propan-2-ylcyclohexyl) 2-(2-aminophenyl)acetate
CID 61308508
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2,2-difluoro-3-oxo-3-phenylpropanoate
CID 162536847

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (3R)-3-[bis(benzenesulfonyl)-fluoromethyl]heptanoate?
The IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (3R)-3-[bis(benzenesulfonyl)-fluoromethyl]heptanoate (CID 135019282) is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (3R)-3-[bis(benzenesulfonyl)-fluoromethyl]heptanoate.
What is the SMILES notation for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (3R)-3-[bis(benzenesulfonyl)-fluoromethyl]heptanoate?
The canonical SMILES for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (3R)-3-[bis(benzenesulfonyl)-fluoromethyl]heptanoate is CCCC[C@H](CC(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C)C(F)(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (3R)-3-[bis(benzenesulfonyl)-fluoromethyl]heptanoate?
The InChIKey is ZOXGZPYTHUAGJW-KSZYUSJVSA-N. The full InChI is InChI=1S/C30H41FO6S2/c1-5-6-13-24(21-29(32)37-28-20-23(4)18-19-27(28)22(2)3)30(31,38(33,34)25-14-9-7-10-15-25)39(35,36)26-16-11-8-12-17-26/h7-12,14-17,22-24,27-28H,5-6,13,18-21H2,1-4H3/t23-,24-,27+,28-/m1/s1.
What are the key properties of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (3R)-3-[bis(benzenesulfonyl)-fluoromethyl]heptanoate?
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (3R)-3-[bis(benzenesulfonyl)-fluoromethyl]heptanoate has a molecular weight of 580.78 g/mol, XLogP of 6.76, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (3R)-3-[bis(benzenesulfonyl)-fluoromethyl]heptanoate is sourced from PubChem (CID 135019282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).