trans-(1R,3R)-5-[(E)-3-[(1S,3R)-2,2,3-trimethyl-3-[(2S)-9,9,9-trifluoro-8-hydroxy-4-methyl-8-(trifluoromethyl)nonan-2-yl]cyclopentyl]prop-2-enylidene]cyclohexane-1,3-diol

C28H44F6O3 — CID 71460018

IUPACtrans-(1R,3R)-5-[(E)-3-[(1S,3R)-2,2,3-trimethyl-3-[(2S)-9,9,9-trifluoro-8-hydroxy-4-methyl-8-(trifluoromethyl)nonan-2-yl]cyclopentyl]prop-2-enylidene]cyclohexane-1,3-diol
SMILESCC(CCCC(O)(C(F)(F)F)C(F)(F)F)C[C@H](C)[C@@]1(C)CC[C@@H](/C=C/C=C2C[C@@H](O)C[C@H](O)C2)C1(C)C
InChIInChI=1S/C28H44F6O3/c1-18(8-7-12-26(37,27(29,30)31)28(32,33)34)14-19(2)25(5)13-11-21(24(25,3)4)10-6-9-20-15-22(35)17-23(36)16-20/h6,9-10,18-19,21-23,35-37H,7-8,11-17H2,1-5H3/b10-6+/t18?,19-,21+,22+,23+,25+/m0/s1
InChIKeyAWDQSFRDOQGTNZ-RMFCSEGGSA-N
MW542.65 g/mol
LogP7.51
Rot. Bonds9

About trans-(1R,3R)-5-[(E)-3-[(1S,3R)-2,2,3-trimethyl-3-[(2S)-9,9,9-trifluoro-8-hydroxy-4-methyl-8-(trifluoromethyl)nonan-2-yl]cyclopentyl]prop-2-enylidene]cyclohexane-1,3-diol

trans-(1R,3R)-5-[(E)-3-[(1S,3R)-2,2,3-trimethyl-3-[(2S)-9,9,9-trifluoro-8-hydroxy-4-methyl-8-(trifluoromethyl)nonan-2-yl]cyclopentyl]prop-2-enylidene]cyclohexane-1,3-diol (PubChem CID 71460018) has the molecular formula C28H44F6O3 and a molecular weight of 542.65 g/mol. Its IUPAC name is trans-(1R,3R)-5-[(E)-3-[(1S,3R)-2,2,3-trimethyl-3-[(2S)-9,9,9-trifluoro-8-hydroxy-4-methyl-8-(trifluoromethyl)nonan-2-yl]cyclopentyl]prop-2-enylidene]cyclohexane-1,3-diol.

Molecular Properties

Compound Nametrans-(1R,3R)-5-[(E)-3-[(1S,3R)-2,2,3-trimethyl-3-[(2S)-9,9,9-trifluoro-8-hydroxy-4-methyl-8-(trifluoromethyl)nonan-2-yl]cyclopentyl]prop-2-enylidene]cyclohexane-1,3-diol
PubChem CID71460018
Molecular FormulaC28H44F6O3
Molecular Weight542.65 g/mol
Exact Mass542.32
IUPAC Nametrans-(1R,3R)-5-[(E)-3-[(1S,3R)-2,2,3-trimethyl-3-[(2S)-9,9,9-trifluoro-8-hydroxy-4-methyl-8-(trifluoromethyl)nonan-2-yl]cyclopentyl]prop-2-enylidene]cyclohexane-1,3-diol
SMILESCC(CCCC(O)(C(F)(F)F)C(F)(F)F)C[C@H](C)[C@@]1(C)CC[C@@H](/C=C/C=C2C[C@@H](O)C[C@H](O)C2)C1(C)C
InChIInChI=1S/C28H44F6O3/c1-18(8-7-12-26(37,27(29,30)31)28(32,33)34)14-19(2)25(5)13-11-21(24(25,3)4)10-6-9-20-15-22(35)17-23(36)16-20/h6,9-10,18-19,21-23,35-37H,7-8,11-17H2,1-5H3/b10-6+/t18?,19-,21+,22+,23+,25+/m0/s1
InChIKeyAWDQSFRDOQGTNZ-RMFCSEGGSA-N
XLogP7.51
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.65
LogP ≤ 57.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze trans-(1R,3R)-5-[(E)-3-[(1S,3R)-2,2,3-trimethyl-3-[(2S)-9,9,9-trifluoro-8-hydroxy-4-methyl-8-(trifluoromethyl)nonan-2-yl]cyclopentyl]prop-2-enylidene]cyclohexane-1,3-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-5-[(E)-3-[(1S,3R)-2,2,3-trimethyl-3-[(2S)-9,9,9-trifluoro-8-hydroxy-4-methyl-8-(trifluoromethyl)nonan-2-yl]cyclopentyl]prop-2-enylidene]cyclohexane-1,3-diol?
The IUPAC name of trans-(1R,3R)-5-[(E)-3-[(1S,3R)-2,2,3-trimethyl-3-[(2S)-9,9,9-trifluoro-8-hydroxy-4-methyl-8-(trifluoromethyl)nonan-2-yl]cyclopentyl]prop-2-enylidene]cyclohexane-1,3-diol (CID 71460018) is trans-(1R,3R)-5-[(E)-3-[(1S,3R)-2,2,3-trimethyl-3-[(2S)-9,9,9-trifluoro-8-hydroxy-4-methyl-8-(trifluoromethyl)nonan-2-yl]cyclopentyl]prop-2-enylidene]cyclohexane-1,3-diol.
What is the SMILES notation for trans-(1R,3R)-5-[(E)-3-[(1S,3R)-2,2,3-trimethyl-3-[(2S)-9,9,9-trifluoro-8-hydroxy-4-methyl-8-(trifluoromethyl)nonan-2-yl]cyclopentyl]prop-2-enylidene]cyclohexane-1,3-diol?
The canonical SMILES for trans-(1R,3R)-5-[(E)-3-[(1S,3R)-2,2,3-trimethyl-3-[(2S)-9,9,9-trifluoro-8-hydroxy-4-methyl-8-(trifluoromethyl)nonan-2-yl]cyclopentyl]prop-2-enylidene]cyclohexane-1,3-diol is CC(CCCC(O)(C(F)(F)F)C(F)(F)F)C[C@H](C)[C@@]1(C)CC[C@@H](/C=C/C=C2C[C@@H](O)C[C@H](O)C2)C1(C)C.
What is the InChIKey of trans-(1R,3R)-5-[(E)-3-[(1S,3R)-2,2,3-trimethyl-3-[(2S)-9,9,9-trifluoro-8-hydroxy-4-methyl-8-(trifluoromethyl)nonan-2-yl]cyclopentyl]prop-2-enylidene]cyclohexane-1,3-diol?
The InChIKey is AWDQSFRDOQGTNZ-RMFCSEGGSA-N. The full InChI is InChI=1S/C28H44F6O3/c1-18(8-7-12-26(37,27(29,30)31)28(32,33)34)14-19(2)25(5)13-11-21(24(25,3)4)10-6-9-20-15-22(35)17-23(36)16-20/h6,9-10,18-19,21-23,35-37H,7-8,11-17H2,1-5H3/b10-6+/t18?,19-,21+,22+,23+,25+/m0/s1.
What are the key properties of trans-(1R,3R)-5-[(E)-3-[(1S,3R)-2,2,3-trimethyl-3-[(2S)-9,9,9-trifluoro-8-hydroxy-4-methyl-8-(trifluoromethyl)nonan-2-yl]cyclopentyl]prop-2-enylidene]cyclohexane-1,3-diol?
trans-(1R,3R)-5-[(E)-3-[(1S,3R)-2,2,3-trimethyl-3-[(2S)-9,9,9-trifluoro-8-hydroxy-4-methyl-8-(trifluoromethyl)nonan-2-yl]cyclopentyl]prop-2-enylidene]cyclohexane-1,3-diol has a molecular weight of 542.65 g/mol, XLogP of 7.51, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3R)-5-[(E)-3-[(1S,3R)-2,2,3-trimethyl-3-[(2S)-9,9,9-trifluoro-8-hydroxy-4-methyl-8-(trifluoromethyl)nonan-2-yl]cyclopentyl]prop-2-enylidene]cyclohexane-1,3-diol is sourced from PubChem (CID 71460018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).