bis[(1R,2S)-2-phenylcyclohexyl] (Z)-2-phenylselanylbut-2-enedioate

C34H36O4Se — CID 11028311

IUPACbis[(1R,2S)-2-phenylcyclohexyl] (Z)-2-phenylselanylbut-2-enedioate
SMILESO=C(/C=C(\[Se]c1ccccc1)C(=O)O[C@@H]1CCCC[C@H]1c1ccccc1)O[C@@H]1CCCC[C@H]1c1ccccc1
InChIInChI=1S/C34H36O4Se/c35-33(37-30-22-12-10-20-28(30)25-14-4-1-5-15-25)24-32(39-27-18-8-3-9-19-27)34(36)38-31-23-13-11-21-29(31)26-16-6-2-7-17-26/h1-9,14-19,24,28-31H,10-13,20-23H2/b32-24-/t28-,29-,30+,31+/m0/s1
InChIKeyRNNFBBPEKMLLKK-TXWXDHCGSA-N
MW587.62 g/mol
LogP6.44
Rot. Bonds8

About bis[(1R,2S)-2-phenylcyclohexyl] (Z)-2-phenylselanylbut-2-enedioate

bis[(1R,2S)-2-phenylcyclohexyl] (Z)-2-phenylselanylbut-2-enedioate (PubChem CID 11028311) has the molecular formula C34H36O4Se and a molecular weight of 587.62 g/mol. Its IUPAC name is bis[(1R,2S)-2-phenylcyclohexyl] (Z)-2-phenylselanylbut-2-enedioate.

Molecular Properties

Compound Namebis[(1R,2S)-2-phenylcyclohexyl] (Z)-2-phenylselanylbut-2-enedioate
PubChem CID11028311
Molecular FormulaC34H36O4Se
Molecular Weight587.62 g/mol
Exact Mass588.18
IUPAC Namebis[(1R,2S)-2-phenylcyclohexyl] (Z)-2-phenylselanylbut-2-enedioate
SMILESO=C(/C=C(\[Se]c1ccccc1)C(=O)O[C@@H]1CCCC[C@H]1c1ccccc1)O[C@@H]1CCCC[C@H]1c1ccccc1
InChIInChI=1S/C34H36O4Se/c35-33(37-30-22-12-10-20-28(30)25-14-4-1-5-15-25)24-32(39-27-18-8-3-9-19-27)34(36)38-31-23-13-11-21-29(31)26-16-6-2-7-17-26/h1-9,14-19,24,28-31H,10-13,20-23H2/b32-24-/t28-,29-,30+,31+/m0/s1
InChIKeyRNNFBBPEKMLLKK-TXWXDHCGSA-N
XLogP6.44
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.62
LogP ≤ 56.44
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

(2-phenylcyclohexyl) 2-oxoacetate
CID 13498606
[(1R,2S)-2-phenylcyclohexyl] carbonochloridate
CID 15691294
[(1S)-2-phenylcyclohexyl] acetate
CID 130428408
[(1R,2S)-2-phenylcyclohexyl] N-[[(1R,2S)-2-phenylcyclohexyl]oxycarbonylamino]carbamate
CID 134883244
[(1R,2S)-2-buta-1,3-dien-2-yloxycyclohexyl]benzene
CID 102426491
[(2S)-2-phenylcyclohexyl] 3-phenylprop-2-ynoate
CID 2755291
(2-phenylcyclohexyl) 3-phenylprop-2-ynoate
CID 15189887
[(1R,2S)-2-phenylcyclohexyl] 2-diazo-2-nitroacetate
CID 177447921
(2-phenylcyclohexyl) formate
CID 87286934
[(1R,2S)-2-phenylcyclohexyl] (E)-5-methylsulfonyloxypent-2-enoate
CID 10689342
(1R,2R,3R,4R)-2-methyl-4-phenyl-3-[(1S,2R)-2-phenylcyclohexyl]oxycarbonylcyclobutane-1-carboxylic acid
CID 130428279
(2-phenylcyclohexyl) (2R)-2-hydroxy-4-phenylbut-3-enoate
CID 139636652

Frequently Asked Questions

What is the IUPAC name of bis[(1R,2S)-2-phenylcyclohexyl] (Z)-2-phenylselanylbut-2-enedioate?
The IUPAC name of bis[(1R,2S)-2-phenylcyclohexyl] (Z)-2-phenylselanylbut-2-enedioate (CID 11028311) is bis[(1R,2S)-2-phenylcyclohexyl] (Z)-2-phenylselanylbut-2-enedioate.
What is the SMILES notation for bis[(1R,2S)-2-phenylcyclohexyl] (Z)-2-phenylselanylbut-2-enedioate?
The canonical SMILES for bis[(1R,2S)-2-phenylcyclohexyl] (Z)-2-phenylselanylbut-2-enedioate is O=C(/C=C(\[Se]c1ccccc1)C(=O)O[C@@H]1CCCC[C@H]1c1ccccc1)O[C@@H]1CCCC[C@H]1c1ccccc1.
What is the InChIKey of bis[(1R,2S)-2-phenylcyclohexyl] (Z)-2-phenylselanylbut-2-enedioate?
The InChIKey is RNNFBBPEKMLLKK-TXWXDHCGSA-N. The full InChI is InChI=1S/C34H36O4Se/c35-33(37-30-22-12-10-20-28(30)25-14-4-1-5-15-25)24-32(39-27-18-8-3-9-19-27)34(36)38-31-23-13-11-21-29(31)26-16-6-2-7-17-26/h1-9,14-19,24,28-31H,10-13,20-23H2/b32-24-/t28-,29-,30+,31+/m0/s1.
What are the key properties of bis[(1R,2S)-2-phenylcyclohexyl] (Z)-2-phenylselanylbut-2-enedioate?
bis[(1R,2S)-2-phenylcyclohexyl] (Z)-2-phenylselanylbut-2-enedioate has a molecular weight of 587.62 g/mol, XLogP of 6.44, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(1R,2S)-2-phenylcyclohexyl] (Z)-2-phenylselanylbut-2-enedioate is sourced from PubChem (CID 11028311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).