[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,3S)-3-phenyl-2-phenylsulfanylpent-4-enoate

C27H34O2S — CID 10862763

IUPAC[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,3S)-3-phenyl-2-phenylsulfanylpent-4-enoate
SMILESC=C[C@@H](c1ccccc1)[C@@H](Sc1ccccc1)C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C
InChIInChI=1S/C27H34O2S/c1-5-23(21-12-8-6-9-13-21)26(30-22-14-10-7-11-15-22)27(28)29-25-18-20(4)16-17-24(25)19(2)3/h5-15,19-20,23-26H,1,16-18H2,2-4H3/t20-,23+,24+,25-,26-/m1/s1
InChIKeyUNKQXVKGXCZULV-KCQKKKKCSA-N
MW422.63 g/mol
LogP7.12
Rot. Bonds8

About [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,3S)-3-phenyl-2-phenylsulfanylpent-4-enoate

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,3S)-3-phenyl-2-phenylsulfanylpent-4-enoate (PubChem CID 10862763) has the molecular formula C27H34O2S and a molecular weight of 422.63 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,3S)-3-phenyl-2-phenylsulfanylpent-4-enoate.

Molecular Properties

Compound Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,3S)-3-phenyl-2-phenylsulfanylpent-4-enoate
PubChem CID10862763
Molecular FormulaC27H34O2S
Molecular Weight422.63 g/mol
Exact Mass422.23
IUPAC Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,3S)-3-phenyl-2-phenylsulfanylpent-4-enoate
SMILESC=C[C@@H](c1ccccc1)[C@@H](Sc1ccccc1)C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C
InChIInChI=1S/C27H34O2S/c1-5-23(21-12-8-6-9-13-21)26(30-22-14-10-7-11-15-22)27(28)29-25-18-20(4)16-17-24(25)19(2)3/h5-15,19-20,23-26H,1,16-18H2,2-4H3/t20-,23+,24+,25-,26-/m1/s1
InChIKeyUNKQXVKGXCZULV-KCQKKKKCSA-N
XLogP7.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.63
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4S,5S,6S)-5-methyl-6-(4-phenylphenyl)-4-phenylsulfanyloxan-2-one
CID 16725261
[(1R,2S,5R)-2-[2-(4-fluorophenyl)propan-2-yl]-5-methylcyclohexyl] (1R,3S,4S)-2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate
CID 134925437
[(1R,2S,5R)-2-[2-(4-fluorophenyl)propan-2-yl]-5-methylcyclohexyl] (1R,3R,4S)-2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate
CID 134925438
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (3R)-3-[bis(benzenesulfonyl)-fluoromethyl]heptanoate
CID 135019282
Ethyl 2,2-difluoro-4-phenyl-4-phenylsulfanylbutanoate
CID 177849913
Ethyl 3-phenyl-2-(phenylsulfanyl)propanoate
CID 257580
(12R)-12-methyl-3,3-bis(phenylsulfanyl)-oxacyclotridecan-2-one
CID 21628096
propan-2-yl (3R)-3-(3,5-difluorophenyl)-3-(4-methylsulfanylphenyl)propanoate
CID 16755365
Ethyl 4-fluoro-alpha-[[(2-fluorophenyl)thio]methyl]benzeneacetate
CID 19927552
[1-[4-[2-(4-Fluorophenyl)sulfanylethyl]phenyl]-5-oxohexan-3-yl] 3-methoxybutanoate
CID 20806759
Heptyl 4-[3-(3-fluoro-4-methylphenyl)sulfanylpropyl]cyclohexane-1-carboxylate
CID 59265355
Methyl 4-(4-fluorophenyl)sulfanyl-3-phenylbutanoate
CID 69980191

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,3S)-3-phenyl-2-phenylsulfanylpent-4-enoate?
The IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,3S)-3-phenyl-2-phenylsulfanylpent-4-enoate (CID 10862763) is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,3S)-3-phenyl-2-phenylsulfanylpent-4-enoate.
What is the SMILES notation for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,3S)-3-phenyl-2-phenylsulfanylpent-4-enoate?
The canonical SMILES for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,3S)-3-phenyl-2-phenylsulfanylpent-4-enoate is C=C[C@@H](c1ccccc1)[C@@H](Sc1ccccc1)C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C.
What is the InChIKey of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,3S)-3-phenyl-2-phenylsulfanylpent-4-enoate?
The InChIKey is UNKQXVKGXCZULV-KCQKKKKCSA-N. The full InChI is InChI=1S/C27H34O2S/c1-5-23(21-12-8-6-9-13-21)26(30-22-14-10-7-11-15-22)27(28)29-25-18-20(4)16-17-24(25)19(2)3/h5-15,19-20,23-26H,1,16-18H2,2-4H3/t20-,23+,24+,25-,26-/m1/s1.
What are the key properties of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,3S)-3-phenyl-2-phenylsulfanylpent-4-enoate?
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,3S)-3-phenyl-2-phenylsulfanylpent-4-enoate has a molecular weight of 422.63 g/mol, XLogP of 7.12, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,3S)-3-phenyl-2-phenylsulfanylpent-4-enoate is sourced from PubChem (CID 10862763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).