(E)-7-[(4E,7aR)-4-[(2Z)-2-[(3S)-3-hydroxycyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1,1,1-trifluoro-3,11-dimethyl-2-(trifluoromethyl)dodec-4-ene-2,11-diol

C33H50F6O3 — CID 143026045

IUPAC(E)-7-[(4E,7aR)-4-[(2Z)-2-[(3S)-3-hydroxycyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1,1,1-trifluoro-3,11-dimethyl-2-(trifluoromethyl)dodec-4-ene-2,11-diol
SMILESCC(/C=C/CC(CCCC(C)(C)O)C1CCC2/C(=C/C=C3/CCC[C@H](O)C3)CCC[C@@]21C)C(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C33H50F6O3/c1-22(31(42,32(34,35)36)33(37,38)39)9-5-11-24(12-7-19-29(2,3)41)27-17-18-28-25(13-8-20-30(27,28)4)16-15-23-10-6-14-26(40)21-23/h5,9,15-16,22,24,26-28,40-42H,6-8,10-14,17-21H2,1-4H3/b9-5+,23-15-,25-16+/t22?,24?,26-,27?,28?,30+/m0/s1
InChIKeyABBVDIFYESFRDL-XZUVPURKSA-N
MW608.75 g/mol
LogP8.99
Rot. Bonds10

About (E)-7-[(4E,7aR)-4-[(2Z)-2-[(3S)-3-hydroxycyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1,1,1-trifluoro-3,11-dimethyl-2-(trifluoromethyl)dodec-4-ene-2,11-diol

(E)-7-[(4E,7aR)-4-[(2Z)-2-[(3S)-3-hydroxycyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1,1,1-trifluoro-3,11-dimethyl-2-(trifluoromethyl)dodec-4-ene-2,11-diol (PubChem CID 143026045) has the molecular formula C33H50F6O3 and a molecular weight of 608.75 g/mol. Its IUPAC name is (E)-7-[(4E,7aR)-4-[(2Z)-2-[(3S)-3-hydroxycyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1,1,1-trifluoro-3,11-dimethyl-2-(trifluoromethyl)dodec-4-ene-2,11-diol.

Molecular Properties

Compound Name(E)-7-[(4E,7aR)-4-[(2Z)-2-[(3S)-3-hydroxycyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1,1,1-trifluoro-3,11-dimethyl-2-(trifluoromethyl)dodec-4-ene-2,11-diol
PubChem CID143026045
Molecular FormulaC33H50F6O3
Molecular Weight608.75 g/mol
Exact Mass608.37
IUPAC Name(E)-7-[(4E,7aR)-4-[(2Z)-2-[(3S)-3-hydroxycyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1,1,1-trifluoro-3,11-dimethyl-2-(trifluoromethyl)dodec-4-ene-2,11-diol
SMILESCC(/C=C/CC(CCCC(C)(C)O)C1CCC2/C(=C/C=C3/CCC[C@H](O)C3)CCC[C@@]21C)C(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C33H50F6O3/c1-22(31(42,32(34,35)36)33(37,38)39)9-5-11-24(12-7-19-29(2,3)41)27-17-18-28-25(13-8-20-30(27,28)4)16-15-23-10-6-14-26(40)21-23/h5,9,15-16,22,24,26-28,40-42H,6-8,10-14,17-21H2,1-4H3/b9-5+,23-15-,25-16+/t22?,24?,26-,27?,28?,30+/m0/s1
InChIKeyABBVDIFYESFRDL-XZUVPURKSA-N
XLogP8.99
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.75
LogP ≤ 58.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-7-[(4E,7aR)-4-[(2Z)-2-[(3S)-3-hydroxycyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1,1,1-trifluoro-3,11-dimethyl-2-(trifluoromethyl)dodec-4-ene-2,11-diol with MolForge

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Related Compounds

(E,6R)-6-[(4E,7aR)-4-[(2Z)-2-[(3S)-3-hydroxycyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1,1,1-trifluoro-4,10-dimethyl-2-(trifluoromethyl)undec-3-ene-2,10-diol
CID 143207241
trans-(1R,3R)-5-[(2E)-2-[(7aR)-7a-methyl-1-[(E)-1,1,1-trifluoro-2,10-dihydroxy-10-methyl-2-(trifluoromethyl)undec-3-en-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol
CID 89080341
trans-(1R,3R)-5-[(2E)-2-[(7aR)-7a-methyl-1-[(Z,6R)-1,1,1-trifluoro-2,10-dihydroxy-4,10-dimethyl-2-(trifluoromethyl)undec-3-en-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol
CID 146718680
(3S,6S)-6-[(1R,3aS,4Z,7aR)-4-[2-[(3R,5R)-3,5-dihydroxycyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2,10-dimethylundecane-2,3,10-triol
CID 25120825
6-[(4E)-4-[(2Z)-2-(3-hydroxycyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2,6,10-trimethylundecane-2,10-diol
CID 143298720
(3Z)-3-[(2E)-2-(7a-methyl-1-propan-2-yl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene)ethylidene]cyclohexan-1-ol
CID 143431459
(1S,3E)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexan-1-ol
CID 87627665
trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,7aR)-1-(2,10-dihydroxy-2,10-dimethylundecan-6-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4,4-dimethylcyclohexane-1,3-diol
CID 143095762
6-[(4E)-4-[(2Z)-2-(3,4-dimethylcyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol
CID 142108749
trans-(1R,3R)-5-[(2E)-2-[(7aR)-1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylcyclohexane-1,3-diol
CID 59035946
trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
CID 126549796
trans-(1R,3R)-5-[2-[1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylcyclohexane-1,2,3-triol
CID 91606978

Frequently Asked Questions

What is the IUPAC name of (E)-7-[(4E,7aR)-4-[(2Z)-2-[(3S)-3-hydroxycyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1,1,1-trifluoro-3,11-dimethyl-2-(trifluoromethyl)dodec-4-ene-2,11-diol?
The IUPAC name of (E)-7-[(4E,7aR)-4-[(2Z)-2-[(3S)-3-hydroxycyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1,1,1-trifluoro-3,11-dimethyl-2-(trifluoromethyl)dodec-4-ene-2,11-diol (CID 143026045) is (E)-7-[(4E,7aR)-4-[(2Z)-2-[(3S)-3-hydroxycyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1,1,1-trifluoro-3,11-dimethyl-2-(trifluoromethyl)dodec-4-ene-2,11-diol.
What is the SMILES notation for (E)-7-[(4E,7aR)-4-[(2Z)-2-[(3S)-3-hydroxycyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1,1,1-trifluoro-3,11-dimethyl-2-(trifluoromethyl)dodec-4-ene-2,11-diol?
The canonical SMILES for (E)-7-[(4E,7aR)-4-[(2Z)-2-[(3S)-3-hydroxycyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1,1,1-trifluoro-3,11-dimethyl-2-(trifluoromethyl)dodec-4-ene-2,11-diol is CC(/C=C/CC(CCCC(C)(C)O)C1CCC2/C(=C/C=C3/CCC[C@H](O)C3)CCC[C@@]21C)C(O)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of (E)-7-[(4E,7aR)-4-[(2Z)-2-[(3S)-3-hydroxycyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1,1,1-trifluoro-3,11-dimethyl-2-(trifluoromethyl)dodec-4-ene-2,11-diol?
The InChIKey is ABBVDIFYESFRDL-XZUVPURKSA-N. The full InChI is InChI=1S/C33H50F6O3/c1-22(31(42,32(34,35)36)33(37,38)39)9-5-11-24(12-7-19-29(2,3)41)27-17-18-28-25(13-8-20-30(27,28)4)16-15-23-10-6-14-26(40)21-23/h5,9,15-16,22,24,26-28,40-42H,6-8,10-14,17-21H2,1-4H3/b9-5+,23-15-,25-16+/t22?,24?,26-,27?,28?,30+/m0/s1.
What are the key properties of (E)-7-[(4E,7aR)-4-[(2Z)-2-[(3S)-3-hydroxycyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1,1,1-trifluoro-3,11-dimethyl-2-(trifluoromethyl)dodec-4-ene-2,11-diol?
(E)-7-[(4E,7aR)-4-[(2Z)-2-[(3S)-3-hydroxycyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1,1,1-trifluoro-3,11-dimethyl-2-(trifluoromethyl)dodec-4-ene-2,11-diol has a molecular weight of 608.75 g/mol, XLogP of 8.99, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-[(4E,7aR)-4-[(2Z)-2-[(3S)-3-hydroxycyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1,1,1-trifluoro-3,11-dimethyl-2-(trifluoromethyl)dodec-4-ene-2,11-diol is sourced from PubChem (CID 143026045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).