[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (E,4S)-5-(benzenesulfonyl)-4-methylpent-2-enoate

C28H36O4S — CID 11733356

IUPAC[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (E,4S)-5-(benzenesulfonyl)-4-methylpent-2-enoate
SMILESC[C@@H]1CC[C@@H](C(C)(C)c2ccccc2)[C@H](OC(=O)/C=C/[C@H](C)CS(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C28H36O4S/c1-21-15-17-25(28(3,4)23-11-7-5-8-12-23)26(19-21)32-27(29)18-16-22(2)20-33(30,31)24-13-9-6-10-14-24/h5-14,16,18,21-22,25-26H,15,17,19-20H2,1-4H3/b18-16+/t21-,22+,25-,26-/m1/s1
InChIKeyLJOHZCSWCXKBFH-DXZWRHJDSA-N
MW468.66 g/mol
LogP5.98
Rot. Bonds8

About [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (E,4S)-5-(benzenesulfonyl)-4-methylpent-2-enoate

[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (E,4S)-5-(benzenesulfonyl)-4-methylpent-2-enoate (PubChem CID 11733356) has the molecular formula C28H36O4S and a molecular weight of 468.66 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (E,4S)-5-(benzenesulfonyl)-4-methylpent-2-enoate.

Molecular Properties

Compound Name[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (E,4S)-5-(benzenesulfonyl)-4-methylpent-2-enoate
PubChem CID11733356
Molecular FormulaC28H36O4S
Molecular Weight468.66 g/mol
Exact Mass468.23
IUPAC Name[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (E,4S)-5-(benzenesulfonyl)-4-methylpent-2-enoate
SMILESC[C@@H]1CC[C@@H](C(C)(C)c2ccccc2)[C@H](OC(=O)/C=C/[C@H](C)CS(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C28H36O4S/c1-21-15-17-25(28(3,4)23-11-7-5-8-12-23)26(19-21)32-27(29)18-16-22(2)20-33(30,31)24-13-9-6-10-14-24/h5-14,16,18,21-22,25-26H,15,17,19-20H2,1-4H3/b18-16+/t21-,22+,25-,26-/m1/s1
InChIKeyLJOHZCSWCXKBFH-DXZWRHJDSA-N
XLogP5.98
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.66
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (E,4S)-5-(benzenesulfonyl)-4-methylpent-2-enoate?
The IUPAC name of [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (E,4S)-5-(benzenesulfonyl)-4-methylpent-2-enoate (CID 11733356) is [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (E,4S)-5-(benzenesulfonyl)-4-methylpent-2-enoate.
What is the SMILES notation for [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (E,4S)-5-(benzenesulfonyl)-4-methylpent-2-enoate?
The canonical SMILES for [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (E,4S)-5-(benzenesulfonyl)-4-methylpent-2-enoate is C[C@@H]1CC[C@@H](C(C)(C)c2ccccc2)[C@H](OC(=O)/C=C/[C@H](C)CS(=O)(=O)c2ccccc2)C1.
What is the InChIKey of [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (E,4S)-5-(benzenesulfonyl)-4-methylpent-2-enoate?
The InChIKey is LJOHZCSWCXKBFH-DXZWRHJDSA-N. The full InChI is InChI=1S/C28H36O4S/c1-21-15-17-25(28(3,4)23-11-7-5-8-12-23)26(19-21)32-27(29)18-16-22(2)20-33(30,31)24-13-9-6-10-14-24/h5-14,16,18,21-22,25-26H,15,17,19-20H2,1-4H3/b18-16+/t21-,22+,25-,26-/m1/s1.
What are the key properties of [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (E,4S)-5-(benzenesulfonyl)-4-methylpent-2-enoate?
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (E,4S)-5-(benzenesulfonyl)-4-methylpent-2-enoate has a molecular weight of 468.66 g/mol, XLogP of 5.98, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (E,4S)-5-(benzenesulfonyl)-4-methylpent-2-enoate is sourced from PubChem (CID 11733356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).