(2S,3R,4R,5R)-10-(2,3,4,6-tetrafluorophenyl)-7-[(2,3,4,6-tetrafluorophenyl)methyl]deca-7,8-diene-1,2,3,4,5,6-hexol

C23H20F8O6 — CID 141459529

IUPAC(2S,3R,4R,5R)-10-(2,3,4,6-tetrafluorophenyl)-7-[(2,3,4,6-tetrafluorophenyl)methyl]deca-7,8-diene-1,2,3,4,5,6-hexol
SMILESOC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C(O)C(=C=CCc1c(F)cc(F)c(F)c1F)Cc1c(F)cc(F)c(F)c1F
InChIInChI=1S/C23H20F8O6/c24-11-5-13(26)18(30)16(28)9(11)3-1-2-8(4-10-12(25)6-14(27)19(31)17(10)29)20(34)22(36)23(37)21(35)15(33)7-32/h1,5-6,15,20-23,32-37H,3-4,7H2/t2?,15-,20?,21+,22+,23-/m0/s1
InChIKeyFIFAFRIWFYEBCO-QXZCUVFPSA-N
MW544.39 g/mol
LogP1.46
Rot. Bonds10

About (2S,3R,4R,5R)-10-(2,3,4,6-tetrafluorophenyl)-7-[(2,3,4,6-tetrafluorophenyl)methyl]deca-7,8-diene-1,2,3,4,5,6-hexol

(2S,3R,4R,5R)-10-(2,3,4,6-tetrafluorophenyl)-7-[(2,3,4,6-tetrafluorophenyl)methyl]deca-7,8-diene-1,2,3,4,5,6-hexol (PubChem CID 141459529) has the molecular formula C23H20F8O6 and a molecular weight of 544.39 g/mol. Its IUPAC name is (2S,3R,4R,5R)-10-(2,3,4,6-tetrafluorophenyl)-7-[(2,3,4,6-tetrafluorophenyl)methyl]deca-7,8-diene-1,2,3,4,5,6-hexol.

Molecular Properties

Compound Name(2S,3R,4R,5R)-10-(2,3,4,6-tetrafluorophenyl)-7-[(2,3,4,6-tetrafluorophenyl)methyl]deca-7,8-diene-1,2,3,4,5,6-hexol
PubChem CID141459529
Molecular FormulaC23H20F8O6
Molecular Weight544.39 g/mol
Exact Mass544.11
IUPAC Name(2S,3R,4R,5R)-10-(2,3,4,6-tetrafluorophenyl)-7-[(2,3,4,6-tetrafluorophenyl)methyl]deca-7,8-diene-1,2,3,4,5,6-hexol
SMILESOC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C(O)C(=C=CCc1c(F)cc(F)c(F)c1F)Cc1c(F)cc(F)c(F)c1F
InChIInChI=1S/C23H20F8O6/c24-11-5-13(26)18(30)16(28)9(11)3-1-2-8(4-10-12(25)6-14(27)19(31)17(10)29)20(34)22(36)23(37)21(35)15(33)7-32/h1,5-6,15,20-23,32-37H,3-4,7H2/t2?,15-,20?,21+,22+,23-/m0/s1
InChIKeyFIFAFRIWFYEBCO-QXZCUVFPSA-N
XLogP1.46
TPSA121.38 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.39
LogP ≤ 51.46
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5R)-10-(2,3,4,6-tetrafluorophenyl)-7-[(2,3,4,6-tetrafluorophenyl)methyl]deca-7,8-diene-1,2,3,4,5,6-hexol?
The IUPAC name of (2S,3R,4R,5R)-10-(2,3,4,6-tetrafluorophenyl)-7-[(2,3,4,6-tetrafluorophenyl)methyl]deca-7,8-diene-1,2,3,4,5,6-hexol (CID 141459529) is (2S,3R,4R,5R)-10-(2,3,4,6-tetrafluorophenyl)-7-[(2,3,4,6-tetrafluorophenyl)methyl]deca-7,8-diene-1,2,3,4,5,6-hexol.
What is the SMILES notation for (2S,3R,4R,5R)-10-(2,3,4,6-tetrafluorophenyl)-7-[(2,3,4,6-tetrafluorophenyl)methyl]deca-7,8-diene-1,2,3,4,5,6-hexol?
The canonical SMILES for (2S,3R,4R,5R)-10-(2,3,4,6-tetrafluorophenyl)-7-[(2,3,4,6-tetrafluorophenyl)methyl]deca-7,8-diene-1,2,3,4,5,6-hexol is OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C(O)C(=C=CCc1c(F)cc(F)c(F)c1F)Cc1c(F)cc(F)c(F)c1F.
What is the InChIKey of (2S,3R,4R,5R)-10-(2,3,4,6-tetrafluorophenyl)-7-[(2,3,4,6-tetrafluorophenyl)methyl]deca-7,8-diene-1,2,3,4,5,6-hexol?
The InChIKey is FIFAFRIWFYEBCO-QXZCUVFPSA-N. The full InChI is InChI=1S/C23H20F8O6/c24-11-5-13(26)18(30)16(28)9(11)3-1-2-8(4-10-12(25)6-14(27)19(31)17(10)29)20(34)22(36)23(37)21(35)15(33)7-32/h1,5-6,15,20-23,32-37H,3-4,7H2/t2?,15-,20?,21+,22+,23-/m0/s1.
What are the key properties of (2S,3R,4R,5R)-10-(2,3,4,6-tetrafluorophenyl)-7-[(2,3,4,6-tetrafluorophenyl)methyl]deca-7,8-diene-1,2,3,4,5,6-hexol?
(2S,3R,4R,5R)-10-(2,3,4,6-tetrafluorophenyl)-7-[(2,3,4,6-tetrafluorophenyl)methyl]deca-7,8-diene-1,2,3,4,5,6-hexol has a molecular weight of 544.39 g/mol, XLogP of 1.46, 10 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5R)-10-(2,3,4,6-tetrafluorophenyl)-7-[(2,3,4,6-tetrafluorophenyl)methyl]deca-7,8-diene-1,2,3,4,5,6-hexol is sourced from PubChem (CID 141459529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).