[(7R,8S,11Z)-4,7,11-trimethyl-1-propan-2-yl-5,6,7,8,9,10-hexahydrobenzo[10]annulen-8-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

C30H37F3O3 — CID 139039392

IUPAC[(7R,8S,11Z)-4,7,11-trimethyl-1-propan-2-yl-5,6,7,8,9,10-hexahydrobenzo[10]annulen-8-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCO[C@@](C(=O)O[C@H]1CC/C(C)=C\c2c(C(C)C)ccc(C)c2CC[C@H]1C)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C30H37F3O3/c1-19(2)24-15-13-21(4)25-16-14-22(5)27(17-12-20(3)18-26(24)25)36-28(34)29(35-6,30(31,32)33)23-10-8-7-9-11-23/h7-11,13,15,18-19,22,27H,12,14,16-17H2,1-6H3/b20-18-/t22-,27+,29-/m1/s1
InChIKeyXLMRGKGAOFNLIG-DURSEDELSA-N
MW502.62 g/mol
LogP7.90
Rot. Bonds5

About [(7R,8S,11Z)-4,7,11-trimethyl-1-propan-2-yl-5,6,7,8,9,10-hexahydrobenzo[10]annulen-8-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

[(7R,8S,11Z)-4,7,11-trimethyl-1-propan-2-yl-5,6,7,8,9,10-hexahydrobenzo[10]annulen-8-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (PubChem CID 139039392) has the molecular formula C30H37F3O3 and a molecular weight of 502.62 g/mol. Its IUPAC name is [(7R,8S,11Z)-4,7,11-trimethyl-1-propan-2-yl-5,6,7,8,9,10-hexahydrobenzo[10]annulen-8-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

Molecular Properties

Compound Name[(7R,8S,11Z)-4,7,11-trimethyl-1-propan-2-yl-5,6,7,8,9,10-hexahydrobenzo[10]annulen-8-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
PubChem CID139039392
Molecular FormulaC30H37F3O3
Molecular Weight502.62 g/mol
Exact Mass502.27
IUPAC Name[(7R,8S,11Z)-4,7,11-trimethyl-1-propan-2-yl-5,6,7,8,9,10-hexahydrobenzo[10]annulen-8-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCO[C@@](C(=O)O[C@H]1CC/C(C)=C\c2c(C(C)C)ccc(C)c2CC[C@H]1C)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C30H37F3O3/c1-19(2)24-15-13-21(4)25-16-14-22(5)27(17-12-20(3)18-26(24)25)36-28(34)29(35-6,30(31,32)33)23-10-8-7-9-11-23/h7-11,13,15,18-19,22,27H,12,14,16-17H2,1-6H3/b20-18-/t22-,27+,29-/m1/s1
InChIKeyXLMRGKGAOFNLIG-DURSEDELSA-N
XLogP7.90
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.62
LogP ≤ 57.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(7R,8S,11Z)-4,7,11-trimethyl-1-propan-2-yl-5,6,7,8,9,10-hexahydrobenzo[10]annulen-8-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,6S)-6-(Naphthalen-2-yl)oxane-2-carboxylic acid
CID 71456589
ethyl (6E)-5-oxo-6-[[3-(trifluoromethyl)phenyl]methylidene]-7,8-dihydronaphthalene-2-carboxylate
CID 5703369
2-[(2-Methylpropan-2-yl)oxy]-2-(2-phenylphenyl)acetic acid
CID 89943929
(+)-alpha-Methoxy-alpha-(trifluoromethyl)phenylacetic Anhydride
CID 14984591
1-Naphthalen-2-ylethyl 2-propylpentanoate
CID 46886043
2-(4',5-Dimethylspiro[1,2-dihydroindene-3,1'-cyclohexane]-4-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 177378683
2-(2,4'-dimethylspiro[6,7-dihydro-5H-naphthalene-8,1'-cyclohexane]-1-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 177378684
2-(3,4-Dimethylphenyl)-3,3,3-trifluoro-2-methoxypropionic acid
CID 134821285
2-Tert-butoxy-2-[2-(4,4-dimethylcyclohexen-1-yl)-6-(trifluoromethyl)phenyl]acetic acid
CID 70874588
2-Tert-butoxy-2-[3-cyclopropyl-2-(4-fluorophenyl)-6-methyl-phenyl]acetic acid
CID 117779963
Pentadecafluorooctanoic acid, naphth-2-ylmethyl ester
CID 91717646
2,5-Di(trifluoromethyl)benzoic acid, 3-hexadecyl ester
CID 91737688

Frequently Asked Questions

What is the IUPAC name of [(7R,8S,11Z)-4,7,11-trimethyl-1-propan-2-yl-5,6,7,8,9,10-hexahydrobenzo[10]annulen-8-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The IUPAC name of [(7R,8S,11Z)-4,7,11-trimethyl-1-propan-2-yl-5,6,7,8,9,10-hexahydrobenzo[10]annulen-8-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (CID 139039392) is [(7R,8S,11Z)-4,7,11-trimethyl-1-propan-2-yl-5,6,7,8,9,10-hexahydrobenzo[10]annulen-8-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.
What is the SMILES notation for [(7R,8S,11Z)-4,7,11-trimethyl-1-propan-2-yl-5,6,7,8,9,10-hexahydrobenzo[10]annulen-8-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The canonical SMILES for [(7R,8S,11Z)-4,7,11-trimethyl-1-propan-2-yl-5,6,7,8,9,10-hexahydrobenzo[10]annulen-8-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is CO[C@@](C(=O)O[C@H]1CC/C(C)=C\c2c(C(C)C)ccc(C)c2CC[C@H]1C)(c1ccccc1)C(F)(F)F.
What is the InChIKey of [(7R,8S,11Z)-4,7,11-trimethyl-1-propan-2-yl-5,6,7,8,9,10-hexahydrobenzo[10]annulen-8-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The InChIKey is XLMRGKGAOFNLIG-DURSEDELSA-N. The full InChI is InChI=1S/C30H37F3O3/c1-19(2)24-15-13-21(4)25-16-14-22(5)27(17-12-20(3)18-26(24)25)36-28(34)29(35-6,30(31,32)33)23-10-8-7-9-11-23/h7-11,13,15,18-19,22,27H,12,14,16-17H2,1-6H3/b20-18-/t22-,27+,29-/m1/s1.
What are the key properties of [(7R,8S,11Z)-4,7,11-trimethyl-1-propan-2-yl-5,6,7,8,9,10-hexahydrobenzo[10]annulen-8-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
[(7R,8S,11Z)-4,7,11-trimethyl-1-propan-2-yl-5,6,7,8,9,10-hexahydrobenzo[10]annulen-8-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate has a molecular weight of 502.62 g/mol, XLogP of 7.90, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(7R,8S,11Z)-4,7,11-trimethyl-1-propan-2-yl-5,6,7,8,9,10-hexahydrobenzo[10]annulen-8-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is sourced from PubChem (CID 139039392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).