(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

C32H48F6O3 — CID 143207241

IUPAC(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
SMILESC/C(=C\C(O)(C(F)(F)F)C(F)(F)F)C[C@@H](CCCC(C)(C)O)C1CCC2/C(=C/C=C3/CCC[C@H](O)C3)CCC[C@@]21C
InChIInChI=1S/C32H48F6O3/c1-21(20-30(41,31(33,34)35)32(36,37)38)18-24(10-6-16-28(2,3)40)27-15-14-26-23(9-7-17-29(26,27)4)13-12-22-8-5-11-25(39)19-22/h12-13,20,24-27,39-41H,5-11,14-19H2,1-4H3/b21-20+,22-12-,23-13+/t24-,25+,26?,27?,29+/m1/s1
InChIKeyNTCBUYCRWHUUSN-KUENAJPSSA-N
MW594.72 g/mol
LogP8.74
Rot. Bonds9

About (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

(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 (PubChem CID 143207241) has the molecular formula C32H48F6O3 and a molecular weight of 594.72 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID143207241
Molecular FormulaC32H48F6O3
Molecular Weight594.72 g/mol
Exact Mass594.35
IUPAC Name(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
SMILESC/C(=C\C(O)(C(F)(F)F)C(F)(F)F)C[C@@H](CCCC(C)(C)O)C1CCC2/C(=C/C=C3/CCC[C@H](O)C3)CCC[C@@]21C
InChIInChI=1S/C32H48F6O3/c1-21(20-30(41,31(33,34)35)32(36,37)38)18-24(10-6-16-28(2,3)40)27-15-14-26-23(9-7-17-29(26,27)4)13-12-22-8-5-11-25(39)19-22/h12-13,20,24-27,39-41H,5-11,14-19H2,1-4H3/b21-20+,22-12-,23-13+/t24-,25+,26?,27?,29+/m1/s1
InChIKeyNTCBUYCRWHUUSN-KUENAJPSSA-N
XLogP8.74
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.72
LogP ≤ 58.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

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
(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
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
(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
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
(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,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
trans-(1R,3S,5Z)-5-[(2E)-2-[(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-methylidenecyclohexane-1,3-diol
CID 89226433
trans-(1R,3S)-5-[2-[(1R,3aS,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-methylidenecyclohexane-1,3-diol
CID 91381823
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C/C(=C\C(O)(C(F)(F)F)C(F)(F)F)C[C@@H](CCCC(C)(C)O)C1CCC2/C(=C/C=C3/CCC[C@H](O)C3)CCC[C@@]21C.
What is the InChIKey of (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?
The InChIKey is NTCBUYCRWHUUSN-KUENAJPSSA-N. The full InChI is InChI=1S/C32H48F6O3/c1-21(20-30(41,31(33,34)35)32(36,37)38)18-24(10-6-16-28(2,3)40)27-15-14-26-23(9-7-17-29(26,27)4)13-12-22-8-5-11-25(39)19-22/h12-13,20,24-27,39-41H,5-11,14-19H2,1-4H3/b21-20+,22-12-,23-13+/t24-,25+,26?,27?,29+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 594.72 g/mol, XLogP of 8.74, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 143207241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).