[(1S,5R)-1-[(1E,2R)-1-[(1R,3aS,7aR)-1-[(E,2R)-6-hydroxy-6-methylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-3-hydroxypropan-2-yl]-2-bicyclo[3.1.0]hexanyl] trifluoromethanesulfonate

C28H43F3O5S — CID 88873152

IUPAC[(1S,5R)-1-[(1E,2R)-1-[(1R,3aS,7aR)-1-[(E,2R)-6-hydroxy-6-methylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-3-hydroxypropan-2-yl]-2-bicyclo[3.1.0]hexanyl] trifluoromethanesulfonate
SMILESC[C@H](/C=C/CC(C)(C)O)[C@H]1CC[C@H]2/C(=C/[C@@H](CO)[C@]34C[C@H]3CCC4OS(=O)(=O)C(F)(F)F)CCC[C@]12C
InChIInChI=1S/C28H43F3O5S/c1-18(7-5-13-25(2,3)33)22-10-11-23-19(8-6-14-26(22,23)4)15-21(17-32)27-16-20(27)9-12-24(27)36-37(34,35)28(29,30)31/h5,7,15,18,20-24,32-33H,6,8-14,16-17H2,1-4H3/b7-5+,19-15+/t18-,20-,21+,22-,23+,24?,26-,27+/m1/s1
InChIKeyISYMZBSOCHXRNJ-LJCZXFGMSA-N
MW548.71 g/mol
LogP6.13
Rot. Bonds9

About [(1S,5R)-1-[(1E,2R)-1-[(1R,3aS,7aR)-1-[(E,2R)-6-hydroxy-6-methylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-3-hydroxypropan-2-yl]-2-bicyclo[3.1.0]hexanyl] trifluoromethanesulfonate

[(1S,5R)-1-[(1E,2R)-1-[(1R,3aS,7aR)-1-[(E,2R)-6-hydroxy-6-methylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-3-hydroxypropan-2-yl]-2-bicyclo[3.1.0]hexanyl] trifluoromethanesulfonate (PubChem CID 88873152) has the molecular formula C28H43F3O5S and a molecular weight of 548.71 g/mol. Its IUPAC name is [(1S,5R)-1-[(1E,2R)-1-[(1R,3aS,7aR)-1-[(E,2R)-6-hydroxy-6-methylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-3-hydroxypropan-2-yl]-2-bicyclo[3.1.0]hexanyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(1S,5R)-1-[(1E,2R)-1-[(1R,3aS,7aR)-1-[(E,2R)-6-hydroxy-6-methylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-3-hydroxypropan-2-yl]-2-bicyclo[3.1.0]hexanyl] trifluoromethanesulfonate
PubChem CID88873152
Molecular FormulaC28H43F3O5S
Molecular Weight548.71 g/mol
Exact Mass548.28
IUPAC Name[(1S,5R)-1-[(1E,2R)-1-[(1R,3aS,7aR)-1-[(E,2R)-6-hydroxy-6-methylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-3-hydroxypropan-2-yl]-2-bicyclo[3.1.0]hexanyl] trifluoromethanesulfonate
SMILESC[C@H](/C=C/CC(C)(C)O)[C@H]1CC[C@H]2/C(=C/[C@@H](CO)[C@]34C[C@H]3CCC4OS(=O)(=O)C(F)(F)F)CCC[C@]12C
InChIInChI=1S/C28H43F3O5S/c1-18(7-5-13-25(2,3)33)22-10-11-23-19(8-6-14-26(22,23)4)15-21(17-32)27-16-20(27)9-12-24(27)36-37(34,35)28(29,30)31/h5,7,15,18,20-24,32-33H,6,8-14,16-17H2,1-4H3/b7-5+,19-15+/t18-,20-,21+,22-,23+,24?,26-,27+/m1/s1
InChIKeyISYMZBSOCHXRNJ-LJCZXFGMSA-N
XLogP6.13
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.71
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze [(1S,5R)-1-[(1E,2R)-1-[(1R,3aS,7aR)-1-[(E,2R)-6-hydroxy-6-methylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-3-hydroxypropan-2-yl]-2-bicyclo[3.1.0]hexanyl] trifluoromethanesulfonate 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

(1S,5R)-1-[(1E,2R)-1-[(1R,3aS,7aR)-7a-methyl-1-[(E,2R)-6-methyl-6-triethylsilyloxyhept-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-3-hydroxypropan-2-yl]bicyclo[3.1.0]hexan-2-one
CID 70645172
(1S,5R)-1-[(1E,2R)-1-[(1R,3aS,7aR)-1-[(E,2R,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-3-hydroxypropan-2-yl]-2-(hydroxymethyl)bicyclo[3.1.0]hexan-2-ol
CID 58581870
(1S,5R)-1-[(1E,2R)-1-[(1R,3aS,7aR)-1-[(E,2R,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-3-hydroxypropan-2-yl]bicyclo[3.1.0]hexan-2-one
CID 58581848
trans-(1R,3R)-5-[(2E)-2-[1-[(E,2R)-6-hydroxy-6-methylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol
CID 10363769
(2R,3E)-3-[(1R,3aS,7aR)-7a-methyl-1-[(E,2R,5S)-5,6,6-trimethylhept-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-2-[(1R,5R)-1-bicyclo[3.1.0]hex-2-enyl]propan-1-ol
CID 58581864
[(E,3S,6R)-6-[(1R,3aS,4E,7aR)-4-[(2R)-3-hydroxy-2-[(1S,5R)-2-hydroxy-2-(hydroxymethyl)-1-bicyclo[3.1.0]hexanyl]propylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2,3-dimethylhept-4-en-2-yl] acetate
CID 58581857
trans-(1R,3R)-5-[2-[(1R,3aS,7aR)-1-[(2S)-6-hydroxy-6-methylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
CID 123169329
(3R)-2-(2-hydroxyethylidene)-5-[(2E)-2-[1-[(E,2R)-6-hydroxy-6-methylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol
CID 154541567
[1-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-1-methoxyethyl]-2-bicyclo[3.1.0]hex-2-enyl] trifluoromethanesulfonate
CID 71623065
[(3S)-1-[(2E)-2-[(3aS,7aR)-1-[(E,2R,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-1-methoxyethyl]-2-hydroxy-3-bicyclo[3.1.0]hexanyl] acetate
CID 118579714
(1R,3aR,7aR)-1-[(E,2S)-6-methoxy-6-methylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 58221246
(E,6R)-6-(4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl)-2-methylhept-4-en-2-ol
CID 142882338

Frequently Asked Questions

What is the IUPAC name of [(1S,5R)-1-[(1E,2R)-1-[(1R,3aS,7aR)-1-[(E,2R)-6-hydroxy-6-methylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-3-hydroxypropan-2-yl]-2-bicyclo[3.1.0]hexanyl] trifluoromethanesulfonate?
The IUPAC name of [(1S,5R)-1-[(1E,2R)-1-[(1R,3aS,7aR)-1-[(E,2R)-6-hydroxy-6-methylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-3-hydroxypropan-2-yl]-2-bicyclo[3.1.0]hexanyl] trifluoromethanesulfonate (CID 88873152) is [(1S,5R)-1-[(1E,2R)-1-[(1R,3aS,7aR)-1-[(E,2R)-6-hydroxy-6-methylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-3-hydroxypropan-2-yl]-2-bicyclo[3.1.0]hexanyl] trifluoromethanesulfonate.
What is the SMILES notation for [(1S,5R)-1-[(1E,2R)-1-[(1R,3aS,7aR)-1-[(E,2R)-6-hydroxy-6-methylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-3-hydroxypropan-2-yl]-2-bicyclo[3.1.0]hexanyl] trifluoromethanesulfonate?
The canonical SMILES for [(1S,5R)-1-[(1E,2R)-1-[(1R,3aS,7aR)-1-[(E,2R)-6-hydroxy-6-methylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-3-hydroxypropan-2-yl]-2-bicyclo[3.1.0]hexanyl] trifluoromethanesulfonate is C[C@H](/C=C/CC(C)(C)O)[C@H]1CC[C@H]2/C(=C/[C@@H](CO)[C@]34C[C@H]3CCC4OS(=O)(=O)C(F)(F)F)CCC[C@]12C.
What is the InChIKey of [(1S,5R)-1-[(1E,2R)-1-[(1R,3aS,7aR)-1-[(E,2R)-6-hydroxy-6-methylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-3-hydroxypropan-2-yl]-2-bicyclo[3.1.0]hexanyl] trifluoromethanesulfonate?
The InChIKey is ISYMZBSOCHXRNJ-LJCZXFGMSA-N. The full InChI is InChI=1S/C28H43F3O5S/c1-18(7-5-13-25(2,3)33)22-10-11-23-19(8-6-14-26(22,23)4)15-21(17-32)27-16-20(27)9-12-24(27)36-37(34,35)28(29,30)31/h5,7,15,18,20-24,32-33H,6,8-14,16-17H2,1-4H3/b7-5+,19-15+/t18-,20-,21+,22-,23+,24?,26-,27+/m1/s1.
What are the key properties of [(1S,5R)-1-[(1E,2R)-1-[(1R,3aS,7aR)-1-[(E,2R)-6-hydroxy-6-methylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-3-hydroxypropan-2-yl]-2-bicyclo[3.1.0]hexanyl] trifluoromethanesulfonate?
[(1S,5R)-1-[(1E,2R)-1-[(1R,3aS,7aR)-1-[(E,2R)-6-hydroxy-6-methylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-3-hydroxypropan-2-yl]-2-bicyclo[3.1.0]hexanyl] trifluoromethanesulfonate has a molecular weight of 548.71 g/mol, XLogP of 6.13, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R)-1-[(1E,2R)-1-[(1R,3aS,7aR)-1-[(E,2R)-6-hydroxy-6-methylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-3-hydroxypropan-2-yl]-2-bicyclo[3.1.0]hexanyl] trifluoromethanesulfonate is sourced from PubChem (CID 88873152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).