[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (3R)-4,4-bis(benzenesulfonyl)-3-methylbutanoate

C27H36O6S2 — CID 135018683

IUPAC[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (3R)-4,4-bis(benzenesulfonyl)-3-methylbutanoate
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)C[C@@H](C)C(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C27H36O6S2/c1-19(2)24-16-15-20(3)17-25(24)33-26(28)18-21(4)27(34(29,30)22-11-7-5-8-12-22)35(31,32)23-13-9-6-10-14-23/h5-14,19-21,24-25,27H,15-18H2,1-4H3/t20-,21-,24+,25-/m1/s1
InChIKeyOGGXZPQZIUSMPJ-KZKYLIHBSA-N
MW520.71 g/mol
LogP5.29
Rot. Bonds9

About [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (3R)-4,4-bis(benzenesulfonyl)-3-methylbutanoate

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (3R)-4,4-bis(benzenesulfonyl)-3-methylbutanoate (PubChem CID 135018683) has the molecular formula C27H36O6S2 and a molecular weight of 520.71 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (3R)-4,4-bis(benzenesulfonyl)-3-methylbutanoate.

Molecular Properties

Compound Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (3R)-4,4-bis(benzenesulfonyl)-3-methylbutanoate
PubChem CID135018683
Molecular FormulaC27H36O6S2
Molecular Weight520.71 g/mol
Exact Mass520.20
IUPAC Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (3R)-4,4-bis(benzenesulfonyl)-3-methylbutanoate
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)C[C@@H](C)C(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C27H36O6S2/c1-19(2)24-16-15-20(3)17-25(24)33-26(28)18-21(4)27(34(29,30)22-11-7-5-8-12-22)35(31,32)23-13-9-6-10-14-23/h5-14,19-21,24-25,27H,15-18H2,1-4H3/t20-,21-,24+,25-/m1/s1
InChIKeyOGGXZPQZIUSMPJ-KZKYLIHBSA-N
XLogP5.29
TPSA94.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.71
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (3R)-4,4-bis(benzenesulfonyl)-3-methylbutanoate with MolForge

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Related Compounds

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (3R)-3-[bis(benzenesulfonyl)-fluoromethyl]heptanoate
CID 135019282
13-[3-(Benzenesulfonyl)-2-methylpropyl]-oxacyclotridecan-2-one
CID 20456628
[3-(Benzenesulfonyl)-2-methyldodecan-4-yl] acetate
CID 13265392
Ethyl 4-(4-methylphenyl)sulfonyl-4-methylsulfanyl-3-phenylbutanoate
CID 13554632
Diethyl 2-[2,2-bis(benzenesulfonyl)-1-phenylethyl]propanedioate
CID 102289012
(3S,4S,5R)-3-(benzenesulfonyl)-5-methyl-4-phenyloxan-2-one
CID 102425315
(3S,4R)-3-[2,2-bis(benzenesulfonyl)ethyl]-4-ethyloxan-2-one
CID 132556218
[1-(Benzenesulfonyl)-1,4-diphenylbutan-2-yl] acetate
CID 132604707
[4-(Benzenesulfonyl)-2-methyldecan-3-yl] acetate
CID 134886522
methyl 2-(benzenesulfonyl)-2-[(1S,6R)-6-phenylcyclohexa-2,4-dien-1-yl]acetate
CID 134886807
(3S,4S,5R)-3-(benzenesulfonyl)-4-(4-methylphenyl)-5-propyloxan-2-one
CID 135007033
(3S,4S,5R)-3-(benzenesulfonyl)-5-pentyl-4-phenyloxan-2-one
CID 135007034

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (3R)-4,4-bis(benzenesulfonyl)-3-methylbutanoate?
The IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (3R)-4,4-bis(benzenesulfonyl)-3-methylbutanoate (CID 135018683) is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (3R)-4,4-bis(benzenesulfonyl)-3-methylbutanoate.
What is the SMILES notation for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (3R)-4,4-bis(benzenesulfonyl)-3-methylbutanoate?
The canonical SMILES for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (3R)-4,4-bis(benzenesulfonyl)-3-methylbutanoate is CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)C[C@@H](C)C(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (3R)-4,4-bis(benzenesulfonyl)-3-methylbutanoate?
The InChIKey is OGGXZPQZIUSMPJ-KZKYLIHBSA-N. The full InChI is InChI=1S/C27H36O6S2/c1-19(2)24-16-15-20(3)17-25(24)33-26(28)18-21(4)27(34(29,30)22-11-7-5-8-12-22)35(31,32)23-13-9-6-10-14-23/h5-14,19-21,24-25,27H,15-18H2,1-4H3/t20-,21-,24+,25-/m1/s1.
What are the key properties of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (3R)-4,4-bis(benzenesulfonyl)-3-methylbutanoate?
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (3R)-4,4-bis(benzenesulfonyl)-3-methylbutanoate has a molecular weight of 520.71 g/mol, XLogP of 5.29, 9 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)-4,4-bis(benzenesulfonyl)-3-methylbutanoate is sourced from PubChem (CID 135018683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).