(2S,3R,4R,5R)-8-methyl-4,6-bis[[3-(trifluoromethyl)phenyl]methyl]non-8-ene-1,2,3,4,5,6-hexol

C26H30F6O6 — CID 141459658

IUPAC(2S,3R,4R,5R)-8-methyl-4,6-bis[[3-(trifluoromethyl)phenyl]methyl]non-8-ene-1,2,3,4,5,6-hexol
SMILESC=C(C)CC(O)(Cc1cccc(C(F)(F)F)c1)[C@@H](O)[C@@](O)(Cc1cccc(C(F)(F)F)c1)[C@H](O)[C@@H](O)CO
InChIInChI=1S/C26H30F6O6/c1-15(2)11-23(37,12-16-5-3-7-18(9-16)25(27,28)29)22(36)24(38,21(35)20(34)14-33)13-17-6-4-8-19(10-17)26(30,31)32/h3-10,20-22,33-38H,1,11-14H2,2H3/t20-,21+,22+,23?,24+/m0/s1
InChIKeySTCYSWYXURWEFB-XAWFNSNLSA-N
MW552.51 g/mol
LogP3.01
Rot. Bonds11

About (2S,3R,4R,5R)-8-methyl-4,6-bis[[3-(trifluoromethyl)phenyl]methyl]non-8-ene-1,2,3,4,5,6-hexol

(2S,3R,4R,5R)-8-methyl-4,6-bis[[3-(trifluoromethyl)phenyl]methyl]non-8-ene-1,2,3,4,5,6-hexol (PubChem CID 141459658) has the molecular formula C26H30F6O6 and a molecular weight of 552.51 g/mol. Its IUPAC name is (2S,3R,4R,5R)-8-methyl-4,6-bis[[3-(trifluoromethyl)phenyl]methyl]non-8-ene-1,2,3,4,5,6-hexol.

Molecular Properties

Compound Name(2S,3R,4R,5R)-8-methyl-4,6-bis[[3-(trifluoromethyl)phenyl]methyl]non-8-ene-1,2,3,4,5,6-hexol
PubChem CID141459658
Molecular FormulaC26H30F6O6
Molecular Weight552.51 g/mol
Exact Mass552.19
IUPAC Name(2S,3R,4R,5R)-8-methyl-4,6-bis[[3-(trifluoromethyl)phenyl]methyl]non-8-ene-1,2,3,4,5,6-hexol
SMILESC=C(C)CC(O)(Cc1cccc(C(F)(F)F)c1)[C@@H](O)[C@@](O)(Cc1cccc(C(F)(F)F)c1)[C@H](O)[C@@H](O)CO
InChIInChI=1S/C26H30F6O6/c1-15(2)11-23(37,12-16-5-3-7-18(9-16)25(27,28)29)22(36)24(38,21(35)20(34)14-33)13-17-6-4-8-19(10-17)26(30,31)32/h3-10,20-22,33-38H,1,11-14H2,2H3/t20-,21+,22+,23?,24+/m0/s1
InChIKeySTCYSWYXURWEFB-XAWFNSNLSA-N
XLogP3.01
TPSA121.38 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.51
LogP ≤ 53.01
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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2-phenyl-1-[3-(trifluoromethyl)phenyl]butan-2-ol
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1-[3-(trifluoromethyl)phenyl]heptan-4-ol
CID 64513695
3-methyl-1-[3-(trifluoromethyl)phenyl]hexan-2-ol
CID 65149566
2-[3-(2,2,2-trifluoroethyl)phenyl]propan-2-ol
CID 117310696
3-[3-(trifluoromethyl)phenyl]propan-1-ol
CID 18755618
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CID 79617375
2-(4-bromophenyl)-1-[3-(trifluoromethyl)phenyl]propan-2-ol
CID 65145339

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5R)-8-methyl-4,6-bis[[3-(trifluoromethyl)phenyl]methyl]non-8-ene-1,2,3,4,5,6-hexol?
The IUPAC name of (2S,3R,4R,5R)-8-methyl-4,6-bis[[3-(trifluoromethyl)phenyl]methyl]non-8-ene-1,2,3,4,5,6-hexol (CID 141459658) is (2S,3R,4R,5R)-8-methyl-4,6-bis[[3-(trifluoromethyl)phenyl]methyl]non-8-ene-1,2,3,4,5,6-hexol.
What is the SMILES notation for (2S,3R,4R,5R)-8-methyl-4,6-bis[[3-(trifluoromethyl)phenyl]methyl]non-8-ene-1,2,3,4,5,6-hexol?
The canonical SMILES for (2S,3R,4R,5R)-8-methyl-4,6-bis[[3-(trifluoromethyl)phenyl]methyl]non-8-ene-1,2,3,4,5,6-hexol is C=C(C)CC(O)(Cc1cccc(C(F)(F)F)c1)[C@@H](O)[C@@](O)(Cc1cccc(C(F)(F)F)c1)[C@H](O)[C@@H](O)CO.
What is the InChIKey of (2S,3R,4R,5R)-8-methyl-4,6-bis[[3-(trifluoromethyl)phenyl]methyl]non-8-ene-1,2,3,4,5,6-hexol?
The InChIKey is STCYSWYXURWEFB-XAWFNSNLSA-N. The full InChI is InChI=1S/C26H30F6O6/c1-15(2)11-23(37,12-16-5-3-7-18(9-16)25(27,28)29)22(36)24(38,21(35)20(34)14-33)13-17-6-4-8-19(10-17)26(30,31)32/h3-10,20-22,33-38H,1,11-14H2,2H3/t20-,21+,22+,23?,24+/m0/s1.
What are the key properties of (2S,3R,4R,5R)-8-methyl-4,6-bis[[3-(trifluoromethyl)phenyl]methyl]non-8-ene-1,2,3,4,5,6-hexol?
(2S,3R,4R,5R)-8-methyl-4,6-bis[[3-(trifluoromethyl)phenyl]methyl]non-8-ene-1,2,3,4,5,6-hexol has a molecular weight of 552.51 g/mol, XLogP of 3.01, 11 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5R)-8-methyl-4,6-bis[[3-(trifluoromethyl)phenyl]methyl]non-8-ene-1,2,3,4,5,6-hexol is sourced from PubChem (CID 141459658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).