[(1R,2R)-2-methoxy-6,9-dimethyl-4-oxo-2,3-dihydro-1H-phenanthren-1-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

C27H25F3O5 — CID 23244460

IUPAC[(1R,2R)-2-methoxy-6,9-dimethyl-4-oxo-2,3-dihydro-1H-phenanthren-1-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCO[C@@H]1CC(=O)c2c(cc(C)c3ccc(C)cc23)[C@H]1OC(=O)[C@](OC)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C27H25F3O5/c1-15-10-11-18-16(2)13-20-23(19(18)12-15)21(31)14-22(33-3)24(20)35-25(32)26(34-4,27(28,29)30)17-8-6-5-7-9-17/h5-13,22,24H,14H2,1-4H3/t22-,24-,26-/m1/s1
InChIKeyOGAQWGLIJMPPBH-QIGHUWCUSA-N
MW486.49 g/mol
LogP5.75
Rot. Bonds5

About [(1R,2R)-2-methoxy-6,9-dimethyl-4-oxo-2,3-dihydro-1H-phenanthren-1-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

[(1R,2R)-2-methoxy-6,9-dimethyl-4-oxo-2,3-dihydro-1H-phenanthren-1-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (PubChem CID 23244460) has the molecular formula C27H25F3O5 and a molecular weight of 486.49 g/mol. Its IUPAC name is [(1R,2R)-2-methoxy-6,9-dimethyl-4-oxo-2,3-dihydro-1H-phenanthren-1-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

Molecular Properties

Compound Name[(1R,2R)-2-methoxy-6,9-dimethyl-4-oxo-2,3-dihydro-1H-phenanthren-1-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
PubChem CID23244460
Molecular FormulaC27H25F3O5
Molecular Weight486.49 g/mol
Exact Mass486.17
IUPAC Name[(1R,2R)-2-methoxy-6,9-dimethyl-4-oxo-2,3-dihydro-1H-phenanthren-1-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCO[C@@H]1CC(=O)c2c(cc(C)c3ccc(C)cc23)[C@H]1OC(=O)[C@](OC)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C27H25F3O5/c1-15-10-11-18-16(2)13-20-23(19(18)12-15)21(31)14-22(33-3)24(20)35-25(32)26(34-4,27(28,29)30)17-8-6-5-7-9-17/h5-13,22,24H,14H2,1-4H3/t22-,24-,26-/m1/s1
InChIKeyOGAQWGLIJMPPBH-QIGHUWCUSA-N
XLogP5.75
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.49
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(1R,2R)-2-methoxy-6,9-dimethyl-4-oxo-2,3-dihydro-1H-phenanthren-1-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate with MolForge

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Related Compounds

[(8R,9S)-8-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-8,9,10,11-tetrahydrobenzo[a]anthracen-9-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 23258223
[(3S,4S)-3-hydroxy-2,2-dimethyl-8-oxo-3,4-dihydropyrano[2,3-f]chromen-4-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 53493843
ethyl (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 156904560
methyl 3,3,3-trifluoro-2-methoxy-2-phenylpropaneperoxoate
CID 87992378
[(1R,2R)-2-hydroxy-3,3-dimethyl-8-oxo-1,2-dihydropyrano[3,2-f]chromen-1-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 53493441
[(1S)-2-methylidenecyclopropyl]methyl 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 10447502
(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanamide
CID 67717201
[(1S,3S,5R,6R)-8-methyl-6-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-8-azabicyclo[3.2.1]octan-3-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 102304353
[(1R,2R)-2,4-dibromo-1,2,3,4-tetrahydroacridin-1-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 10099595
[(4R,6S,12S)-12-methyl-2,5-dioxo-4-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-oxacyclododec-6-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 11534843
[(1S,3R)-3-(4-phenylphenoxy)cyclohexyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 58822824
[3-(4-phenylphenoxy)cyclohexyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 69423488

Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-2-methoxy-6,9-dimethyl-4-oxo-2,3-dihydro-1H-phenanthren-1-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The IUPAC name of [(1R,2R)-2-methoxy-6,9-dimethyl-4-oxo-2,3-dihydro-1H-phenanthren-1-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (CID 23244460) is [(1R,2R)-2-methoxy-6,9-dimethyl-4-oxo-2,3-dihydro-1H-phenanthren-1-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.
What is the SMILES notation for [(1R,2R)-2-methoxy-6,9-dimethyl-4-oxo-2,3-dihydro-1H-phenanthren-1-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The canonical SMILES for [(1R,2R)-2-methoxy-6,9-dimethyl-4-oxo-2,3-dihydro-1H-phenanthren-1-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is CO[C@@H]1CC(=O)c2c(cc(C)c3ccc(C)cc23)[C@H]1OC(=O)[C@](OC)(c1ccccc1)C(F)(F)F.
What is the InChIKey of [(1R,2R)-2-methoxy-6,9-dimethyl-4-oxo-2,3-dihydro-1H-phenanthren-1-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The InChIKey is OGAQWGLIJMPPBH-QIGHUWCUSA-N. The full InChI is InChI=1S/C27H25F3O5/c1-15-10-11-18-16(2)13-20-23(19(18)12-15)21(31)14-22(33-3)24(20)35-25(32)26(34-4,27(28,29)30)17-8-6-5-7-9-17/h5-13,22,24H,14H2,1-4H3/t22-,24-,26-/m1/s1.
What are the key properties of [(1R,2R)-2-methoxy-6,9-dimethyl-4-oxo-2,3-dihydro-1H-phenanthren-1-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
[(1R,2R)-2-methoxy-6,9-dimethyl-4-oxo-2,3-dihydro-1H-phenanthren-1-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate has a molecular weight of 486.49 g/mol, XLogP of 5.75, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R)-2-methoxy-6,9-dimethyl-4-oxo-2,3-dihydro-1H-phenanthren-1-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is sourced from PubChem (CID 23244460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).