cis-bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,3S)-2-(3-phenylpropanoyl)-3-[(S)-phenylselanyl(trimethylsilyl)methyl]cyclopropane-1,1-dicarboxylate

C44H64O5SeSi — CID 10509451

IUPACcis-bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,3S)-2-(3-phenylpropanoyl)-3-[(S)-phenylselanyl(trimethylsilyl)methyl]cyclopropane-1,1-dicarboxylate
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)C1(C(=O)O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)[C@@H]([C@H]([Se]c2ccccc2)[Si](C)(C)C)[C@H]1C(=O)CCc1ccccc1
InChIInChI=1S/C44H64O5SeSi/c1-28(2)34-23-20-30(5)26-37(34)48-42(46)44(43(47)49-38-27-31(6)21-24-35(38)29(3)4)39(36(45)25-22-32-16-12-10-13-17-32)40(44)41(51(7,8)9)50-33-18-14-11-15-19-33/h10-19,28-31,34-35,37-41H,20-27H2,1-9H3/t30-,31-,34+,35+,37-,38-,39-,40-,41-/m1/s1
InChIKeyBUWKIHYCXMDSCV-WRFLEEIGSA-N
MW780.04 g/mol
LogP9.12
Rot. Bonds14

About cis-bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,3S)-2-(3-phenylpropanoyl)-3-[(S)-phenylselanyl(trimethylsilyl)methyl]cyclopropane-1,1-dicarboxylate

cis-bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,3S)-2-(3-phenylpropanoyl)-3-[(S)-phenylselanyl(trimethylsilyl)methyl]cyclopropane-1,1-dicarboxylate (PubChem CID 10509451) has the molecular formula C44H64O5SeSi and a molecular weight of 780.04 g/mol. Its IUPAC name is cis-bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,3S)-2-(3-phenylpropanoyl)-3-[(S)-phenylselanyl(trimethylsilyl)methyl]cyclopropane-1,1-dicarboxylate.

Molecular Properties

Compound Namecis-bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,3S)-2-(3-phenylpropanoyl)-3-[(S)-phenylselanyl(trimethylsilyl)methyl]cyclopropane-1,1-dicarboxylate
PubChem CID10509451
Molecular FormulaC44H64O5SeSi
Molecular Weight780.04 g/mol
Exact Mass780.37
IUPAC Namecis-bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,3S)-2-(3-phenylpropanoyl)-3-[(S)-phenylselanyl(trimethylsilyl)methyl]cyclopropane-1,1-dicarboxylate
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)C1(C(=O)O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)[C@@H]([C@H]([Se]c2ccccc2)[Si](C)(C)C)[C@H]1C(=O)CCc1ccccc1
InChIInChI=1S/C44H64O5SeSi/c1-28(2)34-23-20-30(5)26-37(34)48-42(46)44(43(47)49-38-27-31(6)21-24-35(38)29(3)4)39(36(45)25-22-32-16-12-10-13-17-32)40(44)41(51(7,8)9)50-33-18-14-11-15-19-33/h10-19,28-31,34-35,37-41H,20-27H2,1-9H3/t30-,31-,34+,35+,37-,38-,39-,40-,41-/m1/s1
InChIKeyBUWKIHYCXMDSCV-WRFLEEIGSA-N
XLogP9.12
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.04
LogP ≤ 59.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-methyl-3-phenyl-2-trimethylsilylpropanoate
CID 14001581
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-cyano-4-phenylbutanoate
CID 11067402
bis(5-methyl-2-propan-2-ylcyclohexyl) 3,3-bis(phenylmethoxy)cyclobutane-1,2-dicarboxylate
CID 139845096
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2,2-difluoro-6-phenylhexanoate
CID 164676063
[(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,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2-methoxy-3-phenylpropanoate
CID 139246703
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-3-oxo-2-phenyl-1H-indene-2-carboxylate
CID 101042384
1-O-ethyl 5-O-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-methylidene-4-phenylselanylpentanedioate
CID 11751642
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 1-fluoro-2,3-dihydroindene-1-carboxylate
CID 101266387
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]-5-oxocyclopentyl]acetate
CID 91332754
[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] (3R)-3-phenylbutanoate
CID 7053819

Frequently Asked Questions

What is the IUPAC name of cis-bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,3S)-2-(3-phenylpropanoyl)-3-[(S)-phenylselanyl(trimethylsilyl)methyl]cyclopropane-1,1-dicarboxylate?
The IUPAC name of cis-bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,3S)-2-(3-phenylpropanoyl)-3-[(S)-phenylselanyl(trimethylsilyl)methyl]cyclopropane-1,1-dicarboxylate (CID 10509451) is cis-bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,3S)-2-(3-phenylpropanoyl)-3-[(S)-phenylselanyl(trimethylsilyl)methyl]cyclopropane-1,1-dicarboxylate.
What is the SMILES notation for cis-bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,3S)-2-(3-phenylpropanoyl)-3-[(S)-phenylselanyl(trimethylsilyl)methyl]cyclopropane-1,1-dicarboxylate?
The canonical SMILES for cis-bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,3S)-2-(3-phenylpropanoyl)-3-[(S)-phenylselanyl(trimethylsilyl)methyl]cyclopropane-1,1-dicarboxylate is CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)C1(C(=O)O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)[C@@H]([C@H]([Se]c2ccccc2)[Si](C)(C)C)[C@H]1C(=O)CCc1ccccc1.
What is the InChIKey of cis-bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,3S)-2-(3-phenylpropanoyl)-3-[(S)-phenylselanyl(trimethylsilyl)methyl]cyclopropane-1,1-dicarboxylate?
The InChIKey is BUWKIHYCXMDSCV-WRFLEEIGSA-N. The full InChI is InChI=1S/C44H64O5SeSi/c1-28(2)34-23-20-30(5)26-37(34)48-42(46)44(43(47)49-38-27-31(6)21-24-35(38)29(3)4)39(36(45)25-22-32-16-12-10-13-17-32)40(44)41(51(7,8)9)50-33-18-14-11-15-19-33/h10-19,28-31,34-35,37-41H,20-27H2,1-9H3/t30-,31-,34+,35+,37-,38-,39-,40-,41-/m1/s1.
What are the key properties of cis-bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,3S)-2-(3-phenylpropanoyl)-3-[(S)-phenylselanyl(trimethylsilyl)methyl]cyclopropane-1,1-dicarboxylate?
cis-bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,3S)-2-(3-phenylpropanoyl)-3-[(S)-phenylselanyl(trimethylsilyl)methyl]cyclopropane-1,1-dicarboxylate has a molecular weight of 780.04 g/mol, XLogP of 9.12, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,3S)-2-(3-phenylpropanoyl)-3-[(S)-phenylselanyl(trimethylsilyl)methyl]cyclopropane-1,1-dicarboxylate is sourced from PubChem (CID 10509451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).