cis-ethyl (1R,5S)-5-tert-butyl-2-oxo-1-(2-phenylsulfanylphenyl)cyclohexane-1-carboxylate

C25H30O3S — CID 134838113

IUPACcis-ethyl (1R,5S)-5-tert-butyl-2-oxo-1-(2-phenylsulfanylphenyl)cyclohexane-1-carboxylate
SMILESCCOC(=O)[C@@]1(c2ccccc2Sc2ccccc2)C[C@@H](C(C)(C)C)CCC1=O
InChIInChI=1S/C25H30O3S/c1-5-28-23(27)25(17-18(24(2,3)4)15-16-22(25)26)20-13-9-10-14-21(20)29-19-11-7-6-8-12-19/h6-14,18H,5,15-17H2,1-4H3/t18-,25+/m0/s1
InChIKeyNTGLRMACIMUQMT-AVRWGWEMSA-N
MW410.58 g/mol
LogP6.05
Rot. Bonds5

About cis-ethyl (1R,5S)-5-tert-butyl-2-oxo-1-(2-phenylsulfanylphenyl)cyclohexane-1-carboxylate

cis-ethyl (1R,5S)-5-tert-butyl-2-oxo-1-(2-phenylsulfanylphenyl)cyclohexane-1-carboxylate (PubChem CID 134838113) has the molecular formula C25H30O3S and a molecular weight of 410.58 g/mol. Its IUPAC name is cis-ethyl (1R,5S)-5-tert-butyl-2-oxo-1-(2-phenylsulfanylphenyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namecis-ethyl (1R,5S)-5-tert-butyl-2-oxo-1-(2-phenylsulfanylphenyl)cyclohexane-1-carboxylate
PubChem CID134838113
Molecular FormulaC25H30O3S
Molecular Weight410.58 g/mol
Exact Mass410.19
IUPAC Namecis-ethyl (1R,5S)-5-tert-butyl-2-oxo-1-(2-phenylsulfanylphenyl)cyclohexane-1-carboxylate
SMILESCCOC(=O)[C@@]1(c2ccccc2Sc2ccccc2)C[C@@H](C(C)(C)C)CCC1=O
InChIInChI=1S/C25H30O3S/c1-5-28-23(27)25(17-18(24(2,3)4)15-16-22(25)26)20-13-9-10-14-21(20)29-19-11-7-6-8-12-19/h6-14,18H,5,15-17H2,1-4H3/t18-,25+/m0/s1
InChIKeyNTGLRMACIMUQMT-AVRWGWEMSA-N
XLogP6.05
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.58
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cis-ethyl (1R,5S)-5-tert-butyl-2-oxo-1-(2-phenylsulfanylphenyl)cyclohexane-1-carboxylate?
The IUPAC name of cis-ethyl (1R,5S)-5-tert-butyl-2-oxo-1-(2-phenylsulfanylphenyl)cyclohexane-1-carboxylate (CID 134838113) is cis-ethyl (1R,5S)-5-tert-butyl-2-oxo-1-(2-phenylsulfanylphenyl)cyclohexane-1-carboxylate.
What is the SMILES notation for cis-ethyl (1R,5S)-5-tert-butyl-2-oxo-1-(2-phenylsulfanylphenyl)cyclohexane-1-carboxylate?
The canonical SMILES for cis-ethyl (1R,5S)-5-tert-butyl-2-oxo-1-(2-phenylsulfanylphenyl)cyclohexane-1-carboxylate is CCOC(=O)[C@@]1(c2ccccc2Sc2ccccc2)C[C@@H](C(C)(C)C)CCC1=O.
What is the InChIKey of cis-ethyl (1R,5S)-5-tert-butyl-2-oxo-1-(2-phenylsulfanylphenyl)cyclohexane-1-carboxylate?
The InChIKey is NTGLRMACIMUQMT-AVRWGWEMSA-N. The full InChI is InChI=1S/C25H30O3S/c1-5-28-23(27)25(17-18(24(2,3)4)15-16-22(25)26)20-13-9-10-14-21(20)29-19-11-7-6-8-12-19/h6-14,18H,5,15-17H2,1-4H3/t18-,25+/m0/s1.
What are the key properties of cis-ethyl (1R,5S)-5-tert-butyl-2-oxo-1-(2-phenylsulfanylphenyl)cyclohexane-1-carboxylate?
cis-ethyl (1R,5S)-5-tert-butyl-2-oxo-1-(2-phenylsulfanylphenyl)cyclohexane-1-carboxylate has a molecular weight of 410.58 g/mol, XLogP of 6.05, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-ethyl (1R,5S)-5-tert-butyl-2-oxo-1-(2-phenylsulfanylphenyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 134838113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).