[(1R,3aR,5aS,7S,9aS,11aR)-9a,11a-dimethyl-1-[(2R)-6-methyl-5-methylideneheptan-2-yl]-5-oxo-2,3,3a,5a,6,7,8,9,10,11-decahydro-1H-indeno[4,5-c]isochromen-7-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

C37H49F3O5 — CID 50899943

IUPAC[(1R,3aR,5aS,7S,9aS,11aR)-9a,11a-dimethyl-1-[(2R)-6-methyl-5-methylideneheptan-2-yl]-5-oxo-2,3,3a,5a,6,7,8,9,10,11-decahydro-1H-indeno[4,5-c]isochromen-7-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESC=C(CC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](OC(=O)[C@](OC)(c2ccccc2)C(F)(F)F)C[C@@H]1C(=O)O3)C(C)C
InChIInChI=1S/C37H49F3O5/c1-22(2)23(3)13-14-24(4)27-15-16-28-31-29(18-20-34(27,28)5)35(6)19-17-26(21-30(35)32(41)45-31)44-33(42)36(43-7,37(38,39)40)25-11-9-8-10-12-25/h8-12,22,24,26-28,30H,3,13-21H2,1-2,4-7H3/t24-,26+,27-,28+,30-,34-,35-,36-/m1/s1
InChIKeyONLJFIQMWWYLOF-OVPZNXMESA-N
MW630.79 g/mol
LogP9.07
Rot. Bonds9

About [(1R,3aR,5aS,7S,9aS,11aR)-9a,11a-dimethyl-1-[(2R)-6-methyl-5-methylideneheptan-2-yl]-5-oxo-2,3,3a,5a,6,7,8,9,10,11-decahydro-1H-indeno[4,5-c]isochromen-7-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

[(1R,3aR,5aS,7S,9aS,11aR)-9a,11a-dimethyl-1-[(2R)-6-methyl-5-methylideneheptan-2-yl]-5-oxo-2,3,3a,5a,6,7,8,9,10,11-decahydro-1H-indeno[4,5-c]isochromen-7-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (PubChem CID 50899943) has the molecular formula C37H49F3O5 and a molecular weight of 630.79 g/mol. Its IUPAC name is [(1R,3aR,5aS,7S,9aS,11aR)-9a,11a-dimethyl-1-[(2R)-6-methyl-5-methylideneheptan-2-yl]-5-oxo-2,3,3a,5a,6,7,8,9,10,11-decahydro-1H-indeno[4,5-c]isochromen-7-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

Molecular Properties

Compound Name[(1R,3aR,5aS,7S,9aS,11aR)-9a,11a-dimethyl-1-[(2R)-6-methyl-5-methylideneheptan-2-yl]-5-oxo-2,3,3a,5a,6,7,8,9,10,11-decahydro-1H-indeno[4,5-c]isochromen-7-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
PubChem CID50899943
Molecular FormulaC37H49F3O5
Molecular Weight630.79 g/mol
Exact Mass630.35
IUPAC Name[(1R,3aR,5aS,7S,9aS,11aR)-9a,11a-dimethyl-1-[(2R)-6-methyl-5-methylideneheptan-2-yl]-5-oxo-2,3,3a,5a,6,7,8,9,10,11-decahydro-1H-indeno[4,5-c]isochromen-7-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESC=C(CC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](OC(=O)[C@](OC)(c2ccccc2)C(F)(F)F)C[C@@H]1C(=O)O3)C(C)C
InChIInChI=1S/C37H49F3O5/c1-22(2)23(3)13-14-24(4)27-15-16-28-31-29(18-20-34(27,28)5)35(6)19-17-26(21-30(35)32(41)45-31)44-33(42)36(43-7,37(38,39)40)25-11-9-8-10-12-25/h8-12,22,24,26-28,30H,3,13-21H2,1-2,4-7H3/t24-,26+,27-,28+,30-,34-,35-,36-/m1/s1
InChIKeyONLJFIQMWWYLOF-OVPZNXMESA-N
XLogP9.07
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.79
LogP ≤ 59.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1R,3aR,5aS,7S,9aS,11aR)-9a,11a-dimethyl-1-[(2R)-6-methyl-5-methylideneheptan-2-yl]-5-oxo-2,3,3a,5a,6,7,8,9,10,11-decahydro-1H-indeno[4,5-c]isochromen-7-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate with MolForge

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Related Compounds

(1R,3aR,5aS,7S,9aS,11aR)-9a,11a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-7-(2-oxopropoxy)-2,3,3a,5a,6,7,8,9,10,11-decahydro-1H-indeno[4,5-c]isochromen-5-one
CID 67609729
(1R,3aR,5aS,7S,9aS,11aR)-7-fluoro-9a,11a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5a,6,7,8,9,10,11-decahydro-1H-indeno[4,5-c]isochromen-5-one
CID 67609768
[(3S,5S,6S,9S,10S,11R,13R,14R,17R)-3-acetyloxy-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-9,11-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 53381760
(1R,3aR,9aS,11aR)-9a,11a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-7-methylidene-1,2,3,3a,5a,6,8,9,10,11-decahydroindeno[4,5-c]isochromen-5-one
CID 67608666
[(3S,5S,9R,10S,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 162846112
(1R,3aR,5aS,9aS,11aR)-9a,11a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,5a,6,8,9,10,11-decahydroindeno[4,5-c]isochromene-5,7-dione
CID 50899582
[(3R,4R,6R)-6-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3-methyl-2-methylidene-4-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyheptyl] 2,2-dimethylpropanoate
CID 11995011
[17-(5,6-dimethylheptan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 163028703
[(3S,6R)-2-hydroxy-2-methyl-6-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3,7-dioxo-2,5,6,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 100916099
[(3S,4S,6R)-6-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3-butyl-2-methylidene-4-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyheptyl] 2,2-dimethylpropanoate
CID 11995009
[(1S,3R)-3-(4-phenylphenoxy)cyclohexyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 58822824
(3S,10S,13R)-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 142158673

Frequently Asked Questions

What is the IUPAC name of [(1R,3aR,5aS,7S,9aS,11aR)-9a,11a-dimethyl-1-[(2R)-6-methyl-5-methylideneheptan-2-yl]-5-oxo-2,3,3a,5a,6,7,8,9,10,11-decahydro-1H-indeno[4,5-c]isochromen-7-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The IUPAC name of [(1R,3aR,5aS,7S,9aS,11aR)-9a,11a-dimethyl-1-[(2R)-6-methyl-5-methylideneheptan-2-yl]-5-oxo-2,3,3a,5a,6,7,8,9,10,11-decahydro-1H-indeno[4,5-c]isochromen-7-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (CID 50899943) is [(1R,3aR,5aS,7S,9aS,11aR)-9a,11a-dimethyl-1-[(2R)-6-methyl-5-methylideneheptan-2-yl]-5-oxo-2,3,3a,5a,6,7,8,9,10,11-decahydro-1H-indeno[4,5-c]isochromen-7-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.
What is the SMILES notation for [(1R,3aR,5aS,7S,9aS,11aR)-9a,11a-dimethyl-1-[(2R)-6-methyl-5-methylideneheptan-2-yl]-5-oxo-2,3,3a,5a,6,7,8,9,10,11-decahydro-1H-indeno[4,5-c]isochromen-7-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The canonical SMILES for [(1R,3aR,5aS,7S,9aS,11aR)-9a,11a-dimethyl-1-[(2R)-6-methyl-5-methylideneheptan-2-yl]-5-oxo-2,3,3a,5a,6,7,8,9,10,11-decahydro-1H-indeno[4,5-c]isochromen-7-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is C=C(CC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](OC(=O)[C@](OC)(c2ccccc2)C(F)(F)F)C[C@@H]1C(=O)O3)C(C)C.
What is the InChIKey of [(1R,3aR,5aS,7S,9aS,11aR)-9a,11a-dimethyl-1-[(2R)-6-methyl-5-methylideneheptan-2-yl]-5-oxo-2,3,3a,5a,6,7,8,9,10,11-decahydro-1H-indeno[4,5-c]isochromen-7-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The InChIKey is ONLJFIQMWWYLOF-OVPZNXMESA-N. The full InChI is InChI=1S/C37H49F3O5/c1-22(2)23(3)13-14-24(4)27-15-16-28-31-29(18-20-34(27,28)5)35(6)19-17-26(21-30(35)32(41)45-31)44-33(42)36(43-7,37(38,39)40)25-11-9-8-10-12-25/h8-12,22,24,26-28,30H,3,13-21H2,1-2,4-7H3/t24-,26+,27-,28+,30-,34-,35-,36-/m1/s1.
What are the key properties of [(1R,3aR,5aS,7S,9aS,11aR)-9a,11a-dimethyl-1-[(2R)-6-methyl-5-methylideneheptan-2-yl]-5-oxo-2,3,3a,5a,6,7,8,9,10,11-decahydro-1H-indeno[4,5-c]isochromen-7-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
[(1R,3aR,5aS,7S,9aS,11aR)-9a,11a-dimethyl-1-[(2R)-6-methyl-5-methylideneheptan-2-yl]-5-oxo-2,3,3a,5a,6,7,8,9,10,11-decahydro-1H-indeno[4,5-c]isochromen-7-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate has a molecular weight of 630.79 g/mol, XLogP of 9.07, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3aR,5aS,7S,9aS,11aR)-9a,11a-dimethyl-1-[(2R)-6-methyl-5-methylideneheptan-2-yl]-5-oxo-2,3,3a,5a,6,7,8,9,10,11-decahydro-1H-indeno[4,5-c]isochromen-7-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is sourced from PubChem (CID 50899943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).