(2R,3R,4S,5R,6R)-3-hydroxy-2-methyl-6-phenyl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-4-carbaldehyde

C19H18F3NO4 — CID 177015689

IUPAC(2R,3R,4S,5R,6R)-3-hydroxy-2-methyl-6-phenyl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-4-carbaldehyde
SMILESC[C@H]1O[C@H](c2ccccc2)[C@H](Oc2cccc(C(F)(F)F)n2)[C@@H](C=O)[C@H]1O
InChIInChI=1S/C19H18F3NO4/c1-11-16(25)13(10-24)18(17(26-11)12-6-3-2-4-7-12)27-15-9-5-8-14(23-15)19(20,21)22/h2-11,13,16-18,25H,1H3/t11-,13+,16+,17-,18-/m1/s1
InChIKeyYMVICMQTANLUHT-MVMUOHDXSA-N
MW381.35 g/mol
LogP3.18
Rot. Bonds4

About (2R,3R,4S,5R,6R)-3-hydroxy-2-methyl-6-phenyl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-4-carbaldehyde

(2R,3R,4S,5R,6R)-3-hydroxy-2-methyl-6-phenyl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-4-carbaldehyde (PubChem CID 177015689) has the molecular formula C19H18F3NO4 and a molecular weight of 381.35 g/mol. Its IUPAC name is (2R,3R,4S,5R,6R)-3-hydroxy-2-methyl-6-phenyl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-4-carbaldehyde.

Molecular Properties

Compound Name(2R,3R,4S,5R,6R)-3-hydroxy-2-methyl-6-phenyl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-4-carbaldehyde
PubChem CID177015689
Molecular FormulaC19H18F3NO4
Molecular Weight381.35 g/mol
Exact Mass381.12
IUPAC Name(2R,3R,4S,5R,6R)-3-hydroxy-2-methyl-6-phenyl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-4-carbaldehyde
SMILESC[C@H]1O[C@H](c2ccccc2)[C@H](Oc2cccc(C(F)(F)F)n2)[C@@H](C=O)[C@H]1O
InChIInChI=1S/C19H18F3NO4/c1-11-16(25)13(10-24)18(17(26-11)12-6-3-2-4-7-12)27-15-9-5-8-14(23-15)19(20,21)22/h2-11,13,16-18,25H,1H3/t11-,13+,16+,17-,18-/m1/s1
InChIKeyYMVICMQTANLUHT-MVMUOHDXSA-N
XLogP3.18
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.35
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2R,3R,4S,5R,6R)-3-hydroxy-2-methyl-6-phenyl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-4-carbaldehyde with MolForge

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Related Compounds

Picoxystrobin metabolite 12
CID 138394699
Picoxystrobin metabolite 2
CID 139597010
6-(4,6-Diphenyl-pyridin-2-yloxy)-2-methyl-hexanoic acid
CID 9976757
6-[4-(4-Methoxy-phenyl)-6-phenyl-pyridin-2-yloxy]-2-methyl-hexanoic acid
CID 10046878
6-[6-Phenyl-4-(4-trifluoromethyl-phenyl)-pyridin-2-yloxy]-hexanoic acid
CID 10071290
6-[4-(3-Methoxy-phenyl)-6-phenyl-pyridin-2-yloxy]-2-methyl-hexanoic acid
CID 10341242
6-[6-(2-Fluoro-phenyl)-4-phenyl-pyridin-2-yloxy]-2-methyl-hexanoic acid
CID 10430674
3-[(2R)-6-[3,4-difluoro-6-(3-methoxycyclobutyl)oxy-2-pyridinyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid
CID 134156727
6-[4-Phenyl-6-(4-trifluoromethyl-phenyl)-pyridin-2-yloxy]-hexanoic acid
CID 9980059
US11261186, Example 32
CID 121446989
US11261186, Example 186
CID 121447254
US11261186, Example 33
CID 121447265

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,6R)-3-hydroxy-2-methyl-6-phenyl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-4-carbaldehyde?
The IUPAC name of (2R,3R,4S,5R,6R)-3-hydroxy-2-methyl-6-phenyl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-4-carbaldehyde (CID 177015689) is (2R,3R,4S,5R,6R)-3-hydroxy-2-methyl-6-phenyl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-4-carbaldehyde.
What is the SMILES notation for (2R,3R,4S,5R,6R)-3-hydroxy-2-methyl-6-phenyl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-4-carbaldehyde?
The canonical SMILES for (2R,3R,4S,5R,6R)-3-hydroxy-2-methyl-6-phenyl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-4-carbaldehyde is C[C@H]1O[C@H](c2ccccc2)[C@H](Oc2cccc(C(F)(F)F)n2)[C@@H](C=O)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5R,6R)-3-hydroxy-2-methyl-6-phenyl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-4-carbaldehyde?
The InChIKey is YMVICMQTANLUHT-MVMUOHDXSA-N. The full InChI is InChI=1S/C19H18F3NO4/c1-11-16(25)13(10-24)18(17(26-11)12-6-3-2-4-7-12)27-15-9-5-8-14(23-15)19(20,21)22/h2-11,13,16-18,25H,1H3/t11-,13+,16+,17-,18-/m1/s1.
What are the key properties of (2R,3R,4S,5R,6R)-3-hydroxy-2-methyl-6-phenyl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-4-carbaldehyde?
(2R,3R,4S,5R,6R)-3-hydroxy-2-methyl-6-phenyl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-4-carbaldehyde has a molecular weight of 381.35 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R,6R)-3-hydroxy-2-methyl-6-phenyl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-4-carbaldehyde is sourced from PubChem (CID 177015689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).