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

C25H36F6O3 — CID 10097413

IUPACtrans-(1R,3S,5Z)-4-methylidene-5-[(E)-3-[(1S,3S)-2,2,3-trimethyl-3-[6,6,6-trifluoro-5-hydroxy-5-(trifluoromethyl)hexyl]cyclopentyl]prop-2-enylidene]cyclohexane-1,3-diol
SMILESC=C1/C(=C\C=C\[C@@H]2CC[C@](C)(CCCCC(O)(C(F)(F)F)C(F)(F)F)C2(C)C)C[C@@H](O)C[C@@H]1O
InChIInChI=1S/C25H36F6O3/c1-16-17(14-19(32)15-20(16)33)8-7-9-18-10-13-22(4,21(18,2)3)11-5-6-12-23(34,24(26,27)28)25(29,30)31/h7-9,18-20,32-34H,1,5-6,10-15H2,2-4H3/b9-7+,17-8-/t18-,19-,20+,22+/m1/s1
InChIKeyLQOCIXVZVLMHSV-OVNROOLDSA-N
MW498.55 g/mol
LogP6.40
Rot. Bonds7

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

trans-(1R,3S,5Z)-4-methylidene-5-[(E)-3-[(1S,3S)-2,2,3-trimethyl-3-[6,6,6-trifluoro-5-hydroxy-5-(trifluoromethyl)hexyl]cyclopentyl]prop-2-enylidene]cyclohexane-1,3-diol (PubChem CID 10097413) has the molecular formula C25H36F6O3 and a molecular weight of 498.55 g/mol. Its IUPAC name is trans-(1R,3S,5Z)-4-methylidene-5-[(E)-3-[(1S,3S)-2,2,3-trimethyl-3-[6,6,6-trifluoro-5-hydroxy-5-(trifluoromethyl)hexyl]cyclopentyl]prop-2-enylidene]cyclohexane-1,3-diol.

Molecular Properties

Compound Nametrans-(1R,3S,5Z)-4-methylidene-5-[(E)-3-[(1S,3S)-2,2,3-trimethyl-3-[6,6,6-trifluoro-5-hydroxy-5-(trifluoromethyl)hexyl]cyclopentyl]prop-2-enylidene]cyclohexane-1,3-diol
PubChem CID10097413
Molecular FormulaC25H36F6O3
Molecular Weight498.55 g/mol
Exact Mass498.26
IUPAC Nametrans-(1R,3S,5Z)-4-methylidene-5-[(E)-3-[(1S,3S)-2,2,3-trimethyl-3-[6,6,6-trifluoro-5-hydroxy-5-(trifluoromethyl)hexyl]cyclopentyl]prop-2-enylidene]cyclohexane-1,3-diol
SMILESC=C1/C(=C\C=C\[C@@H]2CC[C@](C)(CCCCC(O)(C(F)(F)F)C(F)(F)F)C2(C)C)C[C@@H](O)C[C@@H]1O
InChIInChI=1S/C25H36F6O3/c1-16-17(14-19(32)15-20(16)33)8-7-9-18-10-13-22(4,21(18,2)3)11-5-6-12-23(34,24(26,27)28)25(29,30)31/h7-9,18-20,32-34H,1,5-6,10-15H2,2-4H3/b9-7+,17-8-/t18-,19-,20+,22+/m1/s1
InChIKeyLQOCIXVZVLMHSV-OVNROOLDSA-N
XLogP6.40
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.55
LogP ≤ 56.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,3S,5Z)-4-methylidene-5-[(E)-3-[(1S,3S)-2,2,3-trimethyl-3-[6,6,6-trifluoro-5-hydroxy-5-(trifluoromethyl)hexyl]cyclopentyl]prop-2-enylidene]cyclohexane-1,3-diol?
The IUPAC name of trans-(1R,3S,5Z)-4-methylidene-5-[(E)-3-[(1S,3S)-2,2,3-trimethyl-3-[6,6,6-trifluoro-5-hydroxy-5-(trifluoromethyl)hexyl]cyclopentyl]prop-2-enylidene]cyclohexane-1,3-diol (CID 10097413) is trans-(1R,3S,5Z)-4-methylidene-5-[(E)-3-[(1S,3S)-2,2,3-trimethyl-3-[6,6,6-trifluoro-5-hydroxy-5-(trifluoromethyl)hexyl]cyclopentyl]prop-2-enylidene]cyclohexane-1,3-diol.
What is the SMILES notation for trans-(1R,3S,5Z)-4-methylidene-5-[(E)-3-[(1S,3S)-2,2,3-trimethyl-3-[6,6,6-trifluoro-5-hydroxy-5-(trifluoromethyl)hexyl]cyclopentyl]prop-2-enylidene]cyclohexane-1,3-diol?
The canonical SMILES for trans-(1R,3S,5Z)-4-methylidene-5-[(E)-3-[(1S,3S)-2,2,3-trimethyl-3-[6,6,6-trifluoro-5-hydroxy-5-(trifluoromethyl)hexyl]cyclopentyl]prop-2-enylidene]cyclohexane-1,3-diol is C=C1/C(=C\C=C\[C@@H]2CC[C@](C)(CCCCC(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,3S)-2,2,3-trimethyl-3-[6,6,6-trifluoro-5-hydroxy-5-(trifluoromethyl)hexyl]cyclopentyl]prop-2-enylidene]cyclohexane-1,3-diol?
The InChIKey is LQOCIXVZVLMHSV-OVNROOLDSA-N. The full InChI is InChI=1S/C25H36F6O3/c1-16-17(14-19(32)15-20(16)33)8-7-9-18-10-13-22(4,21(18,2)3)11-5-6-12-23(34,24(26,27)28)25(29,30)31/h7-9,18-20,32-34H,1,5-6,10-15H2,2-4H3/b9-7+,17-8-/t18-,19-,20+,22+/m1/s1.
What are the key properties of trans-(1R,3S,5Z)-4-methylidene-5-[(E)-3-[(1S,3S)-2,2,3-trimethyl-3-[6,6,6-trifluoro-5-hydroxy-5-(trifluoromethyl)hexyl]cyclopentyl]prop-2-enylidene]cyclohexane-1,3-diol?
trans-(1R,3S,5Z)-4-methylidene-5-[(E)-3-[(1S,3S)-2,2,3-trimethyl-3-[6,6,6-trifluoro-5-hydroxy-5-(trifluoromethyl)hexyl]cyclopentyl]prop-2-enylidene]cyclohexane-1,3-diol has a molecular weight of 498.55 g/mol, XLogP of 6.40, 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,3S)-2,2,3-trimethyl-3-[6,6,6-trifluoro-5-hydroxy-5-(trifluoromethyl)hexyl]cyclopentyl]prop-2-enylidene]cyclohexane-1,3-diol is sourced from PubChem (CID 10097413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).