[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (E,2R)-2-hydroxy-2-phenyloct-3-enoate

C30H40O3 — CID 11293830

IUPAC[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (E,2R)-2-hydroxy-2-phenyloct-3-enoate
SMILESCCCC/C=C/[C@](O)(C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)(C)c1ccccc1)c1ccccc1
InChIInChI=1S/C30H40O3/c1-5-6-7-14-21-30(32,25-17-12-9-13-18-25)28(31)33-27-22-23(2)19-20-26(27)29(3,4)24-15-10-8-11-16-24/h8-18,21,23,26-27,32H,5-7,19-20,22H2,1-4H3/b21-14+/t23-,26-,27-,30-/m1/s1
InChIKeyCDBAYGGKEFGJGA-YJDPOYMTSA-N
MW448.65 g/mol
LogP6.95
Rot. Bonds9

About [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (E,2R)-2-hydroxy-2-phenyloct-3-enoate

[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (E,2R)-2-hydroxy-2-phenyloct-3-enoate (PubChem CID 11293830) has the molecular formula C30H40O3 and a molecular weight of 448.65 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (E,2R)-2-hydroxy-2-phenyloct-3-enoate.

Molecular Properties

Compound Name[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (E,2R)-2-hydroxy-2-phenyloct-3-enoate
PubChem CID11293830
Molecular FormulaC30H40O3
Molecular Weight448.65 g/mol
Exact Mass448.30
IUPAC Name[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (E,2R)-2-hydroxy-2-phenyloct-3-enoate
SMILESCCCC/C=C/[C@](O)(C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)(C)c1ccccc1)c1ccccc1
InChIInChI=1S/C30H40O3/c1-5-6-7-14-21-30(32,25-17-12-9-13-18-25)28(31)33-27-22-23(2)19-20-26(27)29(3,4)24-15-10-8-11-16-24/h8-18,21,23,26-27,32H,5-7,19-20,22H2,1-4H3/b21-14+/t23-,26-,27-,30-/m1/s1
InChIKeyCDBAYGGKEFGJGA-YJDPOYMTSA-N
XLogP6.95
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.65
LogP ≤ 56.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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,2R)-2-hydroxy-2-phenyloct-3-enoate?
The IUPAC name of [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (E,2R)-2-hydroxy-2-phenyloct-3-enoate (CID 11293830) is [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (E,2R)-2-hydroxy-2-phenyloct-3-enoate.
What is the SMILES notation for [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (E,2R)-2-hydroxy-2-phenyloct-3-enoate?
The canonical SMILES for [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (E,2R)-2-hydroxy-2-phenyloct-3-enoate is CCCC/C=C/[C@](O)(C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)(C)c1ccccc1)c1ccccc1.
What is the InChIKey of [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (E,2R)-2-hydroxy-2-phenyloct-3-enoate?
The InChIKey is CDBAYGGKEFGJGA-YJDPOYMTSA-N. The full InChI is InChI=1S/C30H40O3/c1-5-6-7-14-21-30(32,25-17-12-9-13-18-25)28(31)33-27-22-23(2)19-20-26(27)29(3,4)24-15-10-8-11-16-24/h8-18,21,23,26-27,32H,5-7,19-20,22H2,1-4H3/b21-14+/t23-,26-,27-,30-/m1/s1.
What are the key properties of [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (E,2R)-2-hydroxy-2-phenyloct-3-enoate?
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (E,2R)-2-hydroxy-2-phenyloct-3-enoate has a molecular weight of 448.65 g/mol, XLogP of 6.95, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (E,2R)-2-hydroxy-2-phenyloct-3-enoate is sourced from PubChem (CID 11293830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).