(2S,3R,4R,5R)-4,6-bis[(3,4,5-trifluorophenyl)methyl]nonane-1,2,3,4,5,6-hexol

C23H26F6O6 — CID 141459715

IUPAC(2S,3R,4R,5R)-4,6-bis[(3,4,5-trifluorophenyl)methyl]nonane-1,2,3,4,5,6-hexol
SMILESCCCC(O)(Cc1cc(F)c(F)c(F)c1)[C@@H](O)[C@@](O)(Cc1cc(F)c(F)c(F)c1)[C@H](O)[C@@H](O)CO
InChIInChI=1S/C23H26F6O6/c1-2-3-22(34,8-11-4-13(24)18(28)14(25)5-11)21(33)23(35,20(32)17(31)10-30)9-12-6-15(26)19(29)16(27)7-12/h4-7,17,20-21,30-35H,2-3,8-10H2,1H3/t17-,20+,21+,22?,23+/m0/s1
InChIKeyORUCHLPUBLQWHD-VRXTYWPTSA-N
MW512.44 g/mol
LogP1.64
Rot. Bonds11

About (2S,3R,4R,5R)-4,6-bis[(3,4,5-trifluorophenyl)methyl]nonane-1,2,3,4,5,6-hexol

(2S,3R,4R,5R)-4,6-bis[(3,4,5-trifluorophenyl)methyl]nonane-1,2,3,4,5,6-hexol (PubChem CID 141459715) has the molecular formula C23H26F6O6 and a molecular weight of 512.44 g/mol. Its IUPAC name is (2S,3R,4R,5R)-4,6-bis[(3,4,5-trifluorophenyl)methyl]nonane-1,2,3,4,5,6-hexol.

Molecular Properties

Compound Name(2S,3R,4R,5R)-4,6-bis[(3,4,5-trifluorophenyl)methyl]nonane-1,2,3,4,5,6-hexol
PubChem CID141459715
Molecular FormulaC23H26F6O6
Molecular Weight512.44 g/mol
Exact Mass512.16
IUPAC Name(2S,3R,4R,5R)-4,6-bis[(3,4,5-trifluorophenyl)methyl]nonane-1,2,3,4,5,6-hexol
SMILESCCCC(O)(Cc1cc(F)c(F)c(F)c1)[C@@H](O)[C@@](O)(Cc1cc(F)c(F)c(F)c1)[C@H](O)[C@@H](O)CO
InChIInChI=1S/C23H26F6O6/c1-2-3-22(34,8-11-4-13(24)18(28)14(25)5-11)21(33)23(35,20(32)17(31)10-30)9-12-6-15(26)19(29)16(27)7-12/h4-7,17,20-21,30-35H,2-3,8-10H2,1H3/t17-,20+,21+,22?,23+/m0/s1
InChIKeyORUCHLPUBLQWHD-VRXTYWPTSA-N
XLogP1.64
TPSA121.38 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.44
LogP ≤ 51.64
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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)-4,6-bis[(3,4,5-trifluorophenyl)methyl]nonane-1,2,3,4,5,6-hexol?
The IUPAC name of (2S,3R,4R,5R)-4,6-bis[(3,4,5-trifluorophenyl)methyl]nonane-1,2,3,4,5,6-hexol (CID 141459715) is (2S,3R,4R,5R)-4,6-bis[(3,4,5-trifluorophenyl)methyl]nonane-1,2,3,4,5,6-hexol.
What is the SMILES notation for (2S,3R,4R,5R)-4,6-bis[(3,4,5-trifluorophenyl)methyl]nonane-1,2,3,4,5,6-hexol?
The canonical SMILES for (2S,3R,4R,5R)-4,6-bis[(3,4,5-trifluorophenyl)methyl]nonane-1,2,3,4,5,6-hexol is CCCC(O)(Cc1cc(F)c(F)c(F)c1)[C@@H](O)[C@@](O)(Cc1cc(F)c(F)c(F)c1)[C@H](O)[C@@H](O)CO.
What is the InChIKey of (2S,3R,4R,5R)-4,6-bis[(3,4,5-trifluorophenyl)methyl]nonane-1,2,3,4,5,6-hexol?
The InChIKey is ORUCHLPUBLQWHD-VRXTYWPTSA-N. The full InChI is InChI=1S/C23H26F6O6/c1-2-3-22(34,8-11-4-13(24)18(28)14(25)5-11)21(33)23(35,20(32)17(31)10-30)9-12-6-15(26)19(29)16(27)7-12/h4-7,17,20-21,30-35H,2-3,8-10H2,1H3/t17-,20+,21+,22?,23+/m0/s1.
What are the key properties of (2S,3R,4R,5R)-4,6-bis[(3,4,5-trifluorophenyl)methyl]nonane-1,2,3,4,5,6-hexol?
(2S,3R,4R,5R)-4,6-bis[(3,4,5-trifluorophenyl)methyl]nonane-1,2,3,4,5,6-hexol has a molecular weight of 512.44 g/mol, XLogP of 1.64, 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)-4,6-bis[(3,4,5-trifluorophenyl)methyl]nonane-1,2,3,4,5,6-hexol is sourced from PubChem (CID 141459715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).