[(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

C15H18F3NO5 — CID 171556900

IUPAC[(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
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](Oc1cccc(C(F)(F)F)n1)CO[C@@H]2CO
InChIInChI=1S/C15H18F3NO5/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/h3-5,8-9,12-13,20H,6-7H2,1-2H3/t8-,9+,12+,13-/m1/s1
InChIKeyNADIGPWVUPGJOU-FIDNZITISA-N
MW349.31 g/mol
LogP1.76
Rot. Bonds3

About [(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

[(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 (PubChem CID 171556900) has the molecular formula C15H18F3NO5 and a molecular weight of 349.31 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID171556900
Molecular FormulaC15H18F3NO5
Molecular Weight349.31 g/mol
Exact Mass349.11
IUPAC Name[(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
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](Oc1cccc(C(F)(F)F)n1)CO[C@@H]2CO
InChIInChI=1S/C15H18F3NO5/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/h3-5,8-9,12-13,20H,6-7H2,1-2H3/t8-,9+,12+,13-/m1/s1
InChIKeyNADIGPWVUPGJOU-FIDNZITISA-N
XLogP1.76
TPSA70.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.31
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC1(C)O[C@@H]2[C@H](O1)[C@@H](Oc1cccc(C(F)(F)F)n1)CO[C@@H]2CO.
What is the InChIKey of [(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?
The InChIKey is NADIGPWVUPGJOU-FIDNZITISA-N. The full InChI is InChI=1S/C15H18F3NO5/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/h3-5,8-9,12-13,20H,6-7H2,1-2H3/t8-,9+,12+,13-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 349.31 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 171556900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).