trans-(1R,3S,5Z)-4-methylidene-5-[(E)-3-[(1S,3R)-2,2,3-trimethyl-3-[(2R)-7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)heptan-2-yl]cyclopentyl]prop-2-enylidene]cyclohexane-1,3-diol

C26H38F6O3 — CID 11656452

IUPACtrans-(1R,3S,5Z)-4-methylidene-5-[(E)-3-[(1S,3R)-2,2,3-trimethyl-3-[(2R)-7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)heptan-2-yl]cyclopentyl]prop-2-enylidene]cyclohexane-1,3-diol
SMILESC=C1/C(=C\C=C\[C@@H]2CC[C@](C)([C@H](C)CCCC(O)(C(F)(F)F)C(F)(F)F)C2(C)C)C[C@@H](O)C[C@@H]1O
InChIInChI=1S/C26H38F6O3/c1-16(8-7-12-24(35,25(27,28)29)26(30,31)32)23(5)13-11-19(22(23,3)4)10-6-9-18-14-20(33)15-21(34)17(18)2/h6,9-10,16,19-21,33-35H,2,7-8,11-15H2,1,3-5H3/b10-6+,18-9-/t16-,19-,20-,21+,23-/m1/s1
InChIKeyYQIDULODOIXVPY-VQYWLEADSA-N
MW512.58 g/mol
LogP6.65
Rot. Bonds7

About trans-(1R,3S,5Z)-4-methylidene-5-[(E)-3-[(1S,3R)-2,2,3-trimethyl-3-[(2R)-7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)heptan-2-yl]cyclopentyl]prop-2-enylidene]cyclohexane-1,3-diol

trans-(1R,3S,5Z)-4-methylidene-5-[(E)-3-[(1S,3R)-2,2,3-trimethyl-3-[(2R)-7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)heptan-2-yl]cyclopentyl]prop-2-enylidene]cyclohexane-1,3-diol (PubChem CID 11656452) has the molecular formula C26H38F6O3 and a molecular weight of 512.58 g/mol. Its IUPAC name is trans-(1R,3S,5Z)-4-methylidene-5-[(E)-3-[(1S,3R)-2,2,3-trimethyl-3-[(2R)-7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)heptan-2-yl]cyclopentyl]prop-2-enylidene]cyclohexane-1,3-diol.

Molecular Properties

Compound Nametrans-(1R,3S,5Z)-4-methylidene-5-[(E)-3-[(1S,3R)-2,2,3-trimethyl-3-[(2R)-7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)heptan-2-yl]cyclopentyl]prop-2-enylidene]cyclohexane-1,3-diol
PubChem CID11656452
Molecular FormulaC26H38F6O3
Molecular Weight512.58 g/mol
Exact Mass512.27
IUPAC Nametrans-(1R,3S,5Z)-4-methylidene-5-[(E)-3-[(1S,3R)-2,2,3-trimethyl-3-[(2R)-7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)heptan-2-yl]cyclopentyl]prop-2-enylidene]cyclohexane-1,3-diol
SMILESC=C1/C(=C\C=C\[C@@H]2CC[C@](C)([C@H](C)CCCC(O)(C(F)(F)F)C(F)(F)F)C2(C)C)C[C@@H](O)C[C@@H]1O
InChIInChI=1S/C26H38F6O3/c1-16(8-7-12-24(35,25(27,28)29)26(30,31)32)23(5)13-11-19(22(23,3)4)10-6-9-18-14-20(33)15-21(34)17(18)2/h6,9-10,16,19-21,33-35H,2,7-8,11-15H2,1,3-5H3/b10-6+,18-9-/t16-,19-,20-,21+,23-/m1/s1
InChIKeyYQIDULODOIXVPY-VQYWLEADSA-N
XLogP6.65
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.58
LogP ≤ 56.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze trans-(1R,3S,5Z)-4-methylidene-5-[(E)-3-[(1S,3R)-2,2,3-trimethyl-3-[(2R)-7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)heptan-2-yl]cyclopentyl]prop-2-enylidene]cyclohexane-1,3-diol with MolForge

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Related Compounds

Calcitriol
CID 5280453
Tacalcitol
CID 5283734
1alpha,25-Dihydroxyvitamin D2
CID 9547243
Falecalcitriol
CID 5282190
1alpha,25-dihydroxy-2-methylene-19-nor-20-epivitamin D3/1alpha,25-dihydroxy-2-methylene-19-nor-20-epicholecalciferol
CID 5289549
1alpha,23(S),25-trihydroxyvitamin D3
CID 9547450
Calcitriol Impurity 25
CID 5283739
(1R,3R)-5-(2-((1R,3aS,7aR,E)-1-((R)-6-hydroxy-6-methylheptan-2-yl)-7a-methyloctahydro-4H-inden-4-ylidene)ethylidene)-2-methylenecyclohexane-1,3-diol
CID 9547653
1beta-Calcitriol
CID 5283741
1alpha,25-Dihydroxy-2-methylene-19,21-dinorvitamin D3
CID 16752680
trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S,6R)-6-hydroxyheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
CID 42636562
trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S,6S)-6-hydroxyheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
CID 42636588

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3S,5Z)-4-methylidene-5-[(E)-3-[(1S,3R)-2,2,3-trimethyl-3-[(2R)-7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)heptan-2-yl]cyclopentyl]prop-2-enylidene]cyclohexane-1,3-diol?
The IUPAC name of trans-(1R,3S,5Z)-4-methylidene-5-[(E)-3-[(1S,3R)-2,2,3-trimethyl-3-[(2R)-7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)heptan-2-yl]cyclopentyl]prop-2-enylidene]cyclohexane-1,3-diol (CID 11656452) is trans-(1R,3S,5Z)-4-methylidene-5-[(E)-3-[(1S,3R)-2,2,3-trimethyl-3-[(2R)-7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)heptan-2-yl]cyclopentyl]prop-2-enylidene]cyclohexane-1,3-diol.
What is the SMILES notation for trans-(1R,3S,5Z)-4-methylidene-5-[(E)-3-[(1S,3R)-2,2,3-trimethyl-3-[(2R)-7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)heptan-2-yl]cyclopentyl]prop-2-enylidene]cyclohexane-1,3-diol?
The canonical SMILES for trans-(1R,3S,5Z)-4-methylidene-5-[(E)-3-[(1S,3R)-2,2,3-trimethyl-3-[(2R)-7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)heptan-2-yl]cyclopentyl]prop-2-enylidene]cyclohexane-1,3-diol is C=C1/C(=C\C=C\[C@@H]2CC[C@](C)([C@H](C)CCCC(O)(C(F)(F)F)C(F)(F)F)C2(C)C)C[C@@H](O)C[C@@H]1O.
What is the InChIKey of trans-(1R,3S,5Z)-4-methylidene-5-[(E)-3-[(1S,3R)-2,2,3-trimethyl-3-[(2R)-7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)heptan-2-yl]cyclopentyl]prop-2-enylidene]cyclohexane-1,3-diol?
The InChIKey is YQIDULODOIXVPY-VQYWLEADSA-N. The full InChI is InChI=1S/C26H38F6O3/c1-16(8-7-12-24(35,25(27,28)29)26(30,31)32)23(5)13-11-19(22(23,3)4)10-6-9-18-14-20(33)15-21(34)17(18)2/h6,9-10,16,19-21,33-35H,2,7-8,11-15H2,1,3-5H3/b10-6+,18-9-/t16-,19-,20-,21+,23-/m1/s1.
What are the key properties of trans-(1R,3S,5Z)-4-methylidene-5-[(E)-3-[(1S,3R)-2,2,3-trimethyl-3-[(2R)-7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)heptan-2-yl]cyclopentyl]prop-2-enylidene]cyclohexane-1,3-diol?
trans-(1R,3S,5Z)-4-methylidene-5-[(E)-3-[(1S,3R)-2,2,3-trimethyl-3-[(2R)-7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)heptan-2-yl]cyclopentyl]prop-2-enylidene]cyclohexane-1,3-diol has a molecular weight of 512.58 g/mol, XLogP of 6.65, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3S,5Z)-4-methylidene-5-[(E)-3-[(1S,3R)-2,2,3-trimethyl-3-[(2R)-7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)heptan-2-yl]cyclopentyl]prop-2-enylidene]cyclohexane-1,3-diol is sourced from PubChem (CID 11656452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).