1-O-ethyl 5-O-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-methylidene-4-phenylselanylpentanedioate

C24H34O4Se — CID 11751642

IUPAC1-O-ethyl 5-O-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-methylidene-4-phenylselanylpentanedioate
SMILESC=C(CC([Se]c1ccccc1)C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C)C(=O)OCC
InChIInChI=1S/C24H34O4Se/c1-6-27-23(25)18(5)15-22(29-19-10-8-7-9-11-19)24(26)28-21-14-17(4)12-13-20(21)16(2)3/h7-11,16-17,20-22H,5-6,12-15H2,1-4H3/t17-,20+,21-,22?/m1/s1
InChIKeySUVUJSKBQDVAJL-LLXXINJRSA-N
MW465.49 g/mol
LogP4.32
Rot. Bonds9

About 1-O-ethyl 5-O-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-methylidene-4-phenylselanylpentanedioate

1-O-ethyl 5-O-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-methylidene-4-phenylselanylpentanedioate (PubChem CID 11751642) has the molecular formula C24H34O4Se and a molecular weight of 465.49 g/mol. Its IUPAC name is 1-O-ethyl 5-O-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-methylidene-4-phenylselanylpentanedioate.

Molecular Properties

Compound Name1-O-ethyl 5-O-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-methylidene-4-phenylselanylpentanedioate
PubChem CID11751642
Molecular FormulaC24H34O4Se
Molecular Weight465.49 g/mol
Exact Mass466.16
IUPAC Name1-O-ethyl 5-O-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-methylidene-4-phenylselanylpentanedioate
SMILESC=C(CC([Se]c1ccccc1)C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C)C(=O)OCC
InChIInChI=1S/C24H34O4Se/c1-6-27-23(25)18(5)15-22(29-19-10-8-7-9-11-19)24(26)28-21-14-17(4)12-13-20(21)16(2)3/h7-11,16-17,20-22H,5-6,12-15H2,1-4H3/t17-,20+,21-,22?/m1/s1
InChIKeySUVUJSKBQDVAJL-LLXXINJRSA-N
XLogP4.32
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.49
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-hydroxy-2-phenylacetate
CID 124836317
benzyl 2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]prop-2-enoate
CID 11255989
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(bromomethyl)prop-2-enoate
CID 11779730
[(2R)-5-methyl-2-propan-2-ylcyclohexyl] 2-methyl-3-phenylbutanoate
CID 59897726
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S,3S)-3-[dimethyl-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]stannyl]-2,3-diphenylpropanoate
CID 177460154
[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 11086510
[(1R)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 12641355
[2-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl]-triphenylphosphanium
CID 98143975
[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] (3R)-3-phenylbutanoate
CID 7053819
[(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(2-iodophenyl)propanoate
CID 135024955
[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl]-triphenylphosphanium bromide
CID 18558600
[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-benzhydryl-3-oxobutanoate
CID 7054395

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 5-O-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-methylidene-4-phenylselanylpentanedioate?
The IUPAC name of 1-O-ethyl 5-O-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-methylidene-4-phenylselanylpentanedioate (CID 11751642) is 1-O-ethyl 5-O-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-methylidene-4-phenylselanylpentanedioate.
What is the SMILES notation for 1-O-ethyl 5-O-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-methylidene-4-phenylselanylpentanedioate?
The canonical SMILES for 1-O-ethyl 5-O-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-methylidene-4-phenylselanylpentanedioate is C=C(CC([Se]c1ccccc1)C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C)C(=O)OCC.
What is the InChIKey of 1-O-ethyl 5-O-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-methylidene-4-phenylselanylpentanedioate?
The InChIKey is SUVUJSKBQDVAJL-LLXXINJRSA-N. The full InChI is InChI=1S/C24H34O4Se/c1-6-27-23(25)18(5)15-22(29-19-10-8-7-9-11-19)24(26)28-21-14-17(4)12-13-20(21)16(2)3/h7-11,16-17,20-22H,5-6,12-15H2,1-4H3/t17-,20+,21-,22?/m1/s1.
What are the key properties of 1-O-ethyl 5-O-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-methylidene-4-phenylselanylpentanedioate?
1-O-ethyl 5-O-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-methylidene-4-phenylselanylpentanedioate has a molecular weight of 465.49 g/mol, XLogP of 4.32, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 5-O-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-methylidene-4-phenylselanylpentanedioate is sourced from PubChem (CID 11751642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).