methyl (1S,2R,5S)-2-hydroxy-5-methyl-5-phenylselanylcyclohexane-1-carboxylate

C15H20O3Se — CID 11221113

IUPACmethyl (1S,2R,5S)-2-hydroxy-5-methyl-5-phenylselanylcyclohexane-1-carboxylate
SMILESCOC(=O)[C@H]1C[C@@](C)([Se]c2ccccc2)CC[C@H]1O
InChIInChI=1S/C15H20O3Se/c1-15(19-11-6-4-3-5-7-11)9-8-13(16)12(10-15)14(17)18-2/h3-7,12-13,16H,8-10H2,1-2H3/t12-,13+,15-/m0/s1
InChIKeyWLNZOACCQNEHSQ-GUTXKFCHSA-N
MW327.28 g/mol
LogP1.53
Rot. Bonds3

About methyl (1S,2R,5S)-2-hydroxy-5-methyl-5-phenylselanylcyclohexane-1-carboxylate

methyl (1S,2R,5S)-2-hydroxy-5-methyl-5-phenylselanylcyclohexane-1-carboxylate (PubChem CID 11221113) has the molecular formula C15H20O3Se and a molecular weight of 327.28 g/mol. Its IUPAC name is methyl (1S,2R,5S)-2-hydroxy-5-methyl-5-phenylselanylcyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2R,5S)-2-hydroxy-5-methyl-5-phenylselanylcyclohexane-1-carboxylate
PubChem CID11221113
Molecular FormulaC15H20O3Se
Molecular Weight327.28 g/mol
Exact Mass328.06
IUPAC Namemethyl (1S,2R,5S)-2-hydroxy-5-methyl-5-phenylselanylcyclohexane-1-carboxylate
SMILESCOC(=O)[C@H]1C[C@@](C)([Se]c2ccccc2)CC[C@H]1O
InChIInChI=1S/C15H20O3Se/c1-15(19-11-6-4-3-5-7-11)9-8-13(16)12(10-15)14(17)18-2/h3-7,12-13,16H,8-10H2,1-2H3/t12-,13+,15-/m0/s1
InChIKeyWLNZOACCQNEHSQ-GUTXKFCHSA-N
XLogP1.53
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.28
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (1R,2S,4S)-2-hydroxy-4-methyl-4-phenylcyclohexane-1-carboxylate
CID 98169124
cis-methyl (1R,2S)-5,5-difluoro-2-phenylcyclohexane-1-carboxylate
CID 156900270
cis-methyl (1S,2R)-2-phenylcyclobutane-1-carboxylate
CID 99991979
1-(2-methyl-2-phenylselanylcyclobutyl)ethanone
CID 85093402
methyl 1-phenylselanylcyclohexane-1-carboxylate
CID 131855314
trans-methyl (1S,2S)-5-oxo-2-phenylselanylcarbonylcyclohexane-1-carboxylate
CID 15424471
trans-methyl (1R,2R)-2-benzylcyclopropane-1-carboxylate
CID 71409329
methyl (3R,4S)-1-benzyl-4-hydroxypiperidine-3-carboxylate
CID 86328839
methyl (3S,4S)-1-benzyl-4-hydroxypiperidine-3-carboxylate
CID 54043157
trans-methyl (1S,2S)-2-phenylcyclopropane-1-carboxylate
CID 642984
methyl 2-(4-phenylbutyl)cyclopentane-1-carboxylate
CID 70055348
methyl 5-hydroxy-2,2-dimethylcyclopentane-1-carboxylate
CID 170070981

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2R,5S)-2-hydroxy-5-methyl-5-phenylselanylcyclohexane-1-carboxylate?
The IUPAC name of methyl (1S,2R,5S)-2-hydroxy-5-methyl-5-phenylselanylcyclohexane-1-carboxylate (CID 11221113) is methyl (1S,2R,5S)-2-hydroxy-5-methyl-5-phenylselanylcyclohexane-1-carboxylate.
What is the SMILES notation for methyl (1S,2R,5S)-2-hydroxy-5-methyl-5-phenylselanylcyclohexane-1-carboxylate?
The canonical SMILES for methyl (1S,2R,5S)-2-hydroxy-5-methyl-5-phenylselanylcyclohexane-1-carboxylate is COC(=O)[C@H]1C[C@@](C)([Se]c2ccccc2)CC[C@H]1O.
What is the InChIKey of methyl (1S,2R,5S)-2-hydroxy-5-methyl-5-phenylselanylcyclohexane-1-carboxylate?
The InChIKey is WLNZOACCQNEHSQ-GUTXKFCHSA-N. The full InChI is InChI=1S/C15H20O3Se/c1-15(19-11-6-4-3-5-7-11)9-8-13(16)12(10-15)14(17)18-2/h3-7,12-13,16H,8-10H2,1-2H3/t12-,13+,15-/m0/s1.
What are the key properties of methyl (1S,2R,5S)-2-hydroxy-5-methyl-5-phenylselanylcyclohexane-1-carboxylate?
methyl (1S,2R,5S)-2-hydroxy-5-methyl-5-phenylselanylcyclohexane-1-carboxylate has a molecular weight of 327.28 g/mol, XLogP of 1.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2R,5S)-2-hydroxy-5-methyl-5-phenylselanylcyclohexane-1-carboxylate is sourced from PubChem (CID 11221113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).