[(2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1S,2S,4S)-2-fluorobicyclo[2.2.1]hept-5-ene-2-carboxylate

C24H31FO2 — CID 134980529

IUPAC[(2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1S,2S,4S)-2-fluorobicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESC[C@@H]1CC[C@@H](C(C)(C)c2ccccc2)C(OC(=O)[C@]2(F)C[C@H]3C=C[C@@H]2C3)C1
InChIInChI=1S/C24H31FO2/c1-16-9-12-20(23(2,3)18-7-5-4-6-8-18)21(13-16)27-22(26)24(25)15-17-10-11-19(24)14-17/h4-8,10-11,16-17,19-21H,9,12-15H2,1-3H3/t16-,17+,19-,20-,21?,24+/m1/s1
InChIKeyDCPQOFOLWZNRNS-RZQIOMQNSA-N
MW370.51 g/mol
LogP5.62
Rot. Bonds4

About [(2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1S,2S,4S)-2-fluorobicyclo[2.2.1]hept-5-ene-2-carboxylate

[(2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1S,2S,4S)-2-fluorobicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 134980529) has the molecular formula C24H31FO2 and a molecular weight of 370.51 g/mol. Its IUPAC name is [(2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1S,2S,4S)-2-fluorobicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name[(2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1S,2S,4S)-2-fluorobicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID134980529
Molecular FormulaC24H31FO2
Molecular Weight370.51 g/mol
Exact Mass370.23
IUPAC Name[(2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1S,2S,4S)-2-fluorobicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESC[C@@H]1CC[C@@H](C(C)(C)c2ccccc2)C(OC(=O)[C@]2(F)C[C@H]3C=C[C@@H]2C3)C1
InChIInChI=1S/C24H31FO2/c1-16-9-12-20(23(2,3)18-7-5-4-6-8-18)21(13-16)27-22(26)24(25)15-17-10-11-19(24)14-17/h4-8,10-11,16-17,19-21H,9,12-15H2,1-3H3/t16-,17+,19-,20-,21?,24+/m1/s1
InChIKeyDCPQOFOLWZNRNS-RZQIOMQNSA-N
XLogP5.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.51
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1S,2S,4S)-2-fluorobicyclo[2.2.1]hept-5-ene-2-carboxylate with MolForge

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Related Compounds

Isobornyl phenylacetate
CID 3656473
(-)-Menthyl phenylacetate
CID 9993505
(5-Methyl-2-propan-2-ylcyclohexyl) 2-[4-(2-methylpropyl)phenyl]propanoate
CID 68122021
1-Phenyl-2-norbornyl acetate
CID 144470
methyl (1S,3S,4R)-2,2,3-trimethyl-4-phenylcyclopentane-1-carboxylate
CID 24982300
methyl (1R,3S,4R)-2,2,3-trimethyl-4-phenylcyclopentane-1-carboxylate
CID 24982154
Cholesteryl hydrocinnamate
CID 64825
2-Isopropyl-5-methylcyclohexyl phenylacetate
CID 102567
Adamon
CID 64797
Ethyl 2-phenylbicyclo(2.2.1)hept-5-ene-2-carboxylate
CID 44152800
Cholesterol Hydrocinnamate
CID 20055614
1-(4-Methylphenyl)-7-phenyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 347910

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1S,2S,4S)-2-fluorobicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of [(2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1S,2S,4S)-2-fluorobicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 134980529) is [(2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1S,2S,4S)-2-fluorobicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for [(2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1S,2S,4S)-2-fluorobicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for [(2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1S,2S,4S)-2-fluorobicyclo[2.2.1]hept-5-ene-2-carboxylate is C[C@@H]1CC[C@@H](C(C)(C)c2ccccc2)C(OC(=O)[C@]2(F)C[C@H]3C=C[C@@H]2C3)C1.
What is the InChIKey of [(2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1S,2S,4S)-2-fluorobicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is DCPQOFOLWZNRNS-RZQIOMQNSA-N. The full InChI is InChI=1S/C24H31FO2/c1-16-9-12-20(23(2,3)18-7-5-4-6-8-18)21(13-16)27-22(26)24(25)15-17-10-11-19(24)14-17/h4-8,10-11,16-17,19-21H,9,12-15H2,1-3H3/t16-,17+,19-,20-,21?,24+/m1/s1.
What are the key properties of [(2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1S,2S,4S)-2-fluorobicyclo[2.2.1]hept-5-ene-2-carboxylate?
[(2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1S,2S,4S)-2-fluorobicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 370.51 g/mol, XLogP of 5.62, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1S,2S,4S)-2-fluorobicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 134980529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).