(3aR,4S,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-carbaldehyde

C15H16F3NO5 — CID 171558749

IUPAC(3aR,4S,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-carbaldehyde
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](Oc1cccc(C(F)(F)F)n1)CO[C@@H]2C=O
InChIInChI=1S/C15H16F3NO5/c1-14(2)23-12-8(6-20)21-7-9(13(12)24-14)22-11-5-3-4-10(19-11)15(16,17)18/h3-6,8-9,12-13H,7H2,1-2H3/t8-,9+,12+,13-/m1/s1
InChIKeyXTOWCAWTXRCRSC-FIDNZITISA-N
MW347.29 g/mol
LogP1.97
Rot. Bonds3

About (3aR,4S,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-carbaldehyde

(3aR,4S,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-carbaldehyde (PubChem CID 171558749) has the molecular formula C15H16F3NO5 and a molecular weight of 347.29 g/mol. Its IUPAC name is (3aR,4S,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-carbaldehyde.

Molecular Properties

Compound Name(3aR,4S,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-carbaldehyde
PubChem CID171558749
Molecular FormulaC15H16F3NO5
Molecular Weight347.29 g/mol
Exact Mass347.10
IUPAC Name(3aR,4S,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-carbaldehyde
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](Oc1cccc(C(F)(F)F)n1)CO[C@@H]2C=O
InChIInChI=1S/C15H16F3NO5/c1-14(2)23-12-8(6-20)21-7-9(13(12)24-14)22-11-5-3-4-10(19-11)15(16,17)18/h3-6,8-9,12-13H,7H2,1-2H3/t8-,9+,12+,13-/m1/s1
InChIKeyXTOWCAWTXRCRSC-FIDNZITISA-N
XLogP1.97
TPSA66.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.29
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3aR,4S,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-carbaldehyde with MolForge

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Related Compounds

2-[[(3aS,4R,6R,7S,7aR)-6-ethynyl-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-6-(trifluoromethyl)pyridine
CID 171556585
1-[(3aS,4R,6S,7R,7aR)-2,2,4-trimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]ethanone
CID 171556887
[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methanol
CID 171556900
1-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]ethanone
CID 171557050
2-[[(3aR,4S,7aS)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl]oxy]-6-(trifluoromethyl)pyridine
CID 171557211
methyl (E)-3-[(3aS,4R,6R,7S,7aR)-2,2,4-trimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]prop-2-enoate
CID 171557372
(3aS,4R,6S,7R,7aR)-2,2,4-trimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-carboxylic acid
CID 171557670
(2S,3R,4S,5R,6R)-4-formyl-5-hydroxy-6-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-2-carboxylic acid
CID 171557731
(3aS,4R,6R,7S,7aR)-2,2,4-trimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-carbonitrile
CID 171557805
(3aS,4R,6S,7S,7aR)-2,2,4-trimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]oxathiolo[5,4-c]pyran-6-carboxylic acid
CID 171557917
3-[(3aS,4R,6R,7S,7aR)-2,2,4-trimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]prop-2-yn-1-ol
CID 171558035
(2R,3S,5S,6R)-5-hydroxy-2-(1-hydroxyethyl)-6-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-4-one
CID 171558198

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-carbaldehyde?
The IUPAC name of (3aR,4S,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-carbaldehyde (CID 171558749) is (3aR,4S,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-carbaldehyde.
What is the SMILES notation for (3aR,4S,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-carbaldehyde?
The canonical SMILES for (3aR,4S,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-carbaldehyde is CC1(C)O[C@@H]2[C@H](O1)[C@@H](Oc1cccc(C(F)(F)F)n1)CO[C@@H]2C=O.
What is the InChIKey of (3aR,4S,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-carbaldehyde?
The InChIKey is XTOWCAWTXRCRSC-FIDNZITISA-N. The full InChI is InChI=1S/C15H16F3NO5/c1-14(2)23-12-8(6-20)21-7-9(13(12)24-14)22-11-5-3-4-10(19-11)15(16,17)18/h3-6,8-9,12-13H,7H2,1-2H3/t8-,9+,12+,13-/m1/s1.
What are the key properties of (3aR,4S,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-carbaldehyde?
(3aR,4S,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-carbaldehyde has a molecular weight of 347.29 g/mol, XLogP of 1.97, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-carbaldehyde is sourced from PubChem (CID 171558749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).