(E)-6-[(1R,4S,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-11,11,11-trideuterio-1,1,1-trifluoro-6-methyl-10-(trideuteriomethyl)-2-(trifluoromethyl)undec-3-ene-2,10-diol;6-[(1R,4S,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-11,11,11-trideuterio-1,1,1-trifluoro-6-methyl-10-(trideuteriomethyl)-2-(trifluoromethyl)undec-3-yne-2,10-diol

C48H74F12O6 — CID 160904313

IUPAC(E)-6-[(1R,4S,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-11,11,11-trideuterio-1,1,1-trifluoro-6-methyl-10-(trideuteriomethyl)-2-(trifluoromethyl)undec-3-ene-2,10-diol;6-[(1R,4S,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-11,11,11-trideuterio-1,1,1-trifluoro-6-methyl-10-(trideuteriomethyl)-2-(trifluoromethyl)undec-3-yne-2,10-diol
SMILES[2H]C([2H])([2H])C(O)(CCCC(C)(C/C=C/C(O)(C(F)(F)F)C(F)(F)F)[C@H]1CCC2[C@@H](O)CCC[C@@]21C)C([2H])([2H])[2H].[2H]C([2H])([2H])C(O)(CCCC(C)(CC#CC(O)(C(F)(F)F)C(F)(F)F)[C@H]1CCC2[C@@H](O)CCC[C@@]21C)C([2H])([2H])[2H]
InChIInChI=1S/C24H38F6O3.C24H36F6O3/c2*1-19(2,32)11-6-12-20(3,13-7-15-22(33,23(25,26)27)24(28,29)30)18-10-9-16-17(31)8-5-14-21(16,18)4/h7,15-18,31-33H,5-6,8-14H2,1-4H3;16-18,31-33H,5-6,8-14H2,1-4H3/b15-7+;/t2*16?,17-,18+,20?,21-/m00/s1/i2*1D3,2D3
InChIKeySPXRCQDVQFWLMQ-TWAVVAIPSA-N
MW987.16 g/mol
LogP12.07
Rot. Bonds18

About (E)-6-[(1R,4S,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-11,11,11-trideuterio-1,1,1-trifluoro-6-methyl-10-(trideuteriomethyl)-2-(trifluoromethyl)undec-3-ene-2,10-diol;6-[(1R,4S,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-11,11,11-trideuterio-1,1,1-trifluoro-6-methyl-10-(trideuteriomethyl)-2-(trifluoromethyl)undec-3-yne-2,10-diol

(E)-6-[(1R,4S,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-11,11,11-trideuterio-1,1,1-trifluoro-6-methyl-10-(trideuteriomethyl)-2-(trifluoromethyl)undec-3-ene-2,10-diol;6-[(1R,4S,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-11,11,11-trideuterio-1,1,1-trifluoro-6-methyl-10-(trideuteriomethyl)-2-(trifluoromethyl)undec-3-yne-2,10-diol (PubChem CID 160904313) has the molecular formula C48H74F12O6 and a molecular weight of 987.16 g/mol. Its IUPAC name is (E)-6-[(1R,4S,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-11,11,11-trideuterio-1,1,1-trifluoro-6-methyl-10-(trideuteriomethyl)-2-(trifluoromethyl)undec-3-ene-2,10-diol;6-[(1R,4S,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-11,11,11-trideuterio-1,1,1-trifluoro-6-methyl-10-(trideuteriomethyl)-2-(trifluoromethyl)undec-3-yne-2,10-diol.

Molecular Properties

Compound Name(E)-6-[(1R,4S,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-11,11,11-trideuterio-1,1,1-trifluoro-6-methyl-10-(trideuteriomethyl)-2-(trifluoromethyl)undec-3-ene-2,10-diol;6-[(1R,4S,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-11,11,11-trideuterio-1,1,1-trifluoro-6-methyl-10-(trideuteriomethyl)-2-(trifluoromethyl)undec-3-yne-2,10-diol
PubChem CID160904313
Molecular FormulaC48H74F12O6
Molecular Weight987.16 g/mol
Exact Mass986.60
IUPAC Name(E)-6-[(1R,4S,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-11,11,11-trideuterio-1,1,1-trifluoro-6-methyl-10-(trideuteriomethyl)-2-(trifluoromethyl)undec-3-ene-2,10-diol;6-[(1R,4S,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-11,11,11-trideuterio-1,1,1-trifluoro-6-methyl-10-(trideuteriomethyl)-2-(trifluoromethyl)undec-3-yne-2,10-diol
SMILES[2H]C([2H])([2H])C(O)(CCCC(C)(C/C=C/C(O)(C(F)(F)F)C(F)(F)F)[C@H]1CCC2[C@@H](O)CCC[C@@]21C)C([2H])([2H])[2H].[2H]C([2H])([2H])C(O)(CCCC(C)(CC#CC(O)(C(F)(F)F)C(F)(F)F)[C@H]1CCC2[C@@H](O)CCC[C@@]21C)C([2H])([2H])[2H]
InChIInChI=1S/C24H38F6O3.C24H36F6O3/c2*1-19(2,32)11-6-12-20(3,13-7-15-22(33,23(25,26)27)24(28,29)30)18-10-9-16-17(31)8-5-14-21(16,18)4/h7,15-18,31-33H,5-6,8-14H2,1-4H3;16-18,31-33H,5-6,8-14H2,1-4H3/b15-7+;/t2*16?,17-,18+,20?,21-/m00/s1/i2*1D3,2D3
InChIKeySPXRCQDVQFWLMQ-TWAVVAIPSA-N
XLogP12.07
TPSA121.38 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500987.16
LogP ≤ 512.07
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-6-[(1R,4S,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-11,11,11-trideuterio-1,1,1-trifluoro-6-methyl-10-(trideuteriomethyl)-2-(trifluoromethyl)undec-3-ene-2,10-diol;6-[(1R,4S,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-11,11,11-trideuterio-1,1,1-trifluoro-6-methyl-10-(trideuteriomethyl)-2-(trifluoromethyl)undec-3-yne-2,10-diol with MolForge

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Related Compounds

(E,6R)-6-[(1R,4S,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-1,1,1-trifluoro-6,10-dimethyl-2-(trifluoromethyl)undec-3-ene-2,10-diol;(6R)-6-[(1R,4S,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-1,1,1-trifluoro-6,10-dimethyl-2-(trifluoromethyl)undec-3-yne-2,10-diol;oxolane
CID 159034069
(E,6R)-6-[(1R,3aR,4S,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-1,1,1-trifluoro-6,10-dimethyl-2-(trifluoromethyl)undec-3-ene-2,10-diol
CID 87507498
6-[(1R,4S,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-1,1,1-trifluoro-6,10-dimethyl-2-(trifluoromethyl)undec-3-ene-2,10-diol
CID 90688365
(6S)-6-[(1R,4S,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-1,1,1-trifluoro-6,10-dimethyl-2-(trifluoromethyl)undec-3-yne-2,10-diol
CID 152871309
(1R)-7a-methyl-1-[(Z,6S)-1,1,1-trifluoro-2-hydroxy-6,10,10-trimethyl-2-(trifluoromethyl)undec-3-en-6-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol;ethane;methanol
CID 143298703
(1R,4S,7aR)-7a-methyl-1-[(6R)-1,1,1-trifluoro-2-hydroxy-6,10-dimethyl-2-(trifluoromethyl)undec-3-yn-6-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol;ethane
CID 143647477
trans-(1R,3R)-5-[2-[(1R,7aR)-7a-methyl-1-[11,11,11-trideuterio-1,1,1-trifluoro-2,10-dihydroxy-6-methyl-10-(trideuteriomethyl)-2-(trifluoromethyl)undec-3-yn-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol
CID 90935903
(6R)-6-[(1R,7aR)-4-[2-[(3S,5R)-3-fluoro-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-11,11,11-trideuterio-1,1,1-trifluoro-6-methyl-10-(trideuteriomethyl)-2-(trifluoromethyl)undec-3-yne-2,10-diol
CID 90897997
trans-(1R,3R)-5-[2-[(1R,7aR)-7a-methyl-1-[(6R)-1,1,1-trifluoro-2,10-dihydroxy-6,10-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 91306154
(3R)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(Z,6S)-1,1,1-trifluoro-2,10-dihydroxy-6,10-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 87496257
trans-(1R,3S)-5-[2-[(1R,7aR)-7a-methyl-1-[11,11,11-trideuterio-1,1,1-trifluoro-2,10-dihydroxy-6-methyl-10-(trideuteriomethyl)-2-(trifluoromethyl)undec-3-en-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 91124579
(1R,4S,7aR)-1-[(E,5R)-5,9-dimethyldec-2-en-5-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
CID 143647439

Frequently Asked Questions

What is the IUPAC name of (E)-6-[(1R,4S,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-11,11,11-trideuterio-1,1,1-trifluoro-6-methyl-10-(trideuteriomethyl)-2-(trifluoromethyl)undec-3-ene-2,10-diol;6-[(1R,4S,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-11,11,11-trideuterio-1,1,1-trifluoro-6-methyl-10-(trideuteriomethyl)-2-(trifluoromethyl)undec-3-yne-2,10-diol?
The IUPAC name of (E)-6-[(1R,4S,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-11,11,11-trideuterio-1,1,1-trifluoro-6-methyl-10-(trideuteriomethyl)-2-(trifluoromethyl)undec-3-ene-2,10-diol;6-[(1R,4S,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-11,11,11-trideuterio-1,1,1-trifluoro-6-methyl-10-(trideuteriomethyl)-2-(trifluoromethyl)undec-3-yne-2,10-diol (CID 160904313) is (E)-6-[(1R,4S,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-11,11,11-trideuterio-1,1,1-trifluoro-6-methyl-10-(trideuteriomethyl)-2-(trifluoromethyl)undec-3-ene-2,10-diol;6-[(1R,4S,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-11,11,11-trideuterio-1,1,1-trifluoro-6-methyl-10-(trideuteriomethyl)-2-(trifluoromethyl)undec-3-yne-2,10-diol.
What is the SMILES notation for (E)-6-[(1R,4S,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-11,11,11-trideuterio-1,1,1-trifluoro-6-methyl-10-(trideuteriomethyl)-2-(trifluoromethyl)undec-3-ene-2,10-diol;6-[(1R,4S,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-11,11,11-trideuterio-1,1,1-trifluoro-6-methyl-10-(trideuteriomethyl)-2-(trifluoromethyl)undec-3-yne-2,10-diol?
The canonical SMILES for (E)-6-[(1R,4S,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-11,11,11-trideuterio-1,1,1-trifluoro-6-methyl-10-(trideuteriomethyl)-2-(trifluoromethyl)undec-3-ene-2,10-diol;6-[(1R,4S,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-11,11,11-trideuterio-1,1,1-trifluoro-6-methyl-10-(trideuteriomethyl)-2-(trifluoromethyl)undec-3-yne-2,10-diol is [2H]C([2H])([2H])C(O)(CCCC(C)(C/C=C/C(O)(C(F)(F)F)C(F)(F)F)[C@H]1CCC2[C@@H](O)CCC[C@@]21C)C([2H])([2H])[2H].[2H]C([2H])([2H])C(O)(CCCC(C)(CC#CC(O)(C(F)(F)F)C(F)(F)F)[C@H]1CCC2[C@@H](O)CCC[C@@]21C)C([2H])([2H])[2H].
What is the InChIKey of (E)-6-[(1R,4S,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-11,11,11-trideuterio-1,1,1-trifluoro-6-methyl-10-(trideuteriomethyl)-2-(trifluoromethyl)undec-3-ene-2,10-diol;6-[(1R,4S,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-11,11,11-trideuterio-1,1,1-trifluoro-6-methyl-10-(trideuteriomethyl)-2-(trifluoromethyl)undec-3-yne-2,10-diol?
The InChIKey is SPXRCQDVQFWLMQ-TWAVVAIPSA-N. The full InChI is InChI=1S/C24H38F6O3.C24H36F6O3/c2*1-19(2,32)11-6-12-20(3,13-7-15-22(33,23(25,26)27)24(28,29)30)18-10-9-16-17(31)8-5-14-21(16,18)4/h7,15-18,31-33H,5-6,8-14H2,1-4H3;16-18,31-33H,5-6,8-14H2,1-4H3/b15-7+;/t2*16?,17-,18+,20?,21-/m00/s1/i2*1D3,2D3.
What are the key properties of (E)-6-[(1R,4S,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-11,11,11-trideuterio-1,1,1-trifluoro-6-methyl-10-(trideuteriomethyl)-2-(trifluoromethyl)undec-3-ene-2,10-diol;6-[(1R,4S,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-11,11,11-trideuterio-1,1,1-trifluoro-6-methyl-10-(trideuteriomethyl)-2-(trifluoromethyl)undec-3-yne-2,10-diol?
(E)-6-[(1R,4S,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-11,11,11-trideuterio-1,1,1-trifluoro-6-methyl-10-(trideuteriomethyl)-2-(trifluoromethyl)undec-3-ene-2,10-diol;6-[(1R,4S,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-11,11,11-trideuterio-1,1,1-trifluoro-6-methyl-10-(trideuteriomethyl)-2-(trifluoromethyl)undec-3-yne-2,10-diol has a molecular weight of 987.16 g/mol, XLogP of 12.07, 18 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-[(1R,4S,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-11,11,11-trideuterio-1,1,1-trifluoro-6-methyl-10-(trideuteriomethyl)-2-(trifluoromethyl)undec-3-ene-2,10-diol;6-[(1R,4S,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-11,11,11-trideuterio-1,1,1-trifluoro-6-methyl-10-(trideuteriomethyl)-2-(trifluoromethyl)undec-3-yne-2,10-diol is sourced from PubChem (CID 160904313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).