[(3aR,4R,6R,6aS)-2,2-dimethyl-4-(2-phenyltriazol-4-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol

C16H19N3O4 — CID 101086051

IUPAC[(3aR,4R,6R,6aS)-2,2-dimethyl-4-(2-phenyltriazol-4-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](c1cnn(-c3ccccc3)n1)O[C@@H]2CO
InChIInChI=1S/C16H19N3O4/c1-16(2)22-14-12(9-20)21-13(15(14)23-16)11-8-17-19(18-11)10-6-4-3-5-7-10/h3-8,12-15,20H,9H2,1-2H3/t12-,13-,14+,15-/m1/s1
InChIKeyRLPXSUMUSGPAFB-APIJFGDWSA-N
MW317.35 g/mol
LogP1.22
Rot. Bonds3

About [(3aR,4R,6R,6aS)-2,2-dimethyl-4-(2-phenyltriazol-4-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol

[(3aR,4R,6R,6aS)-2,2-dimethyl-4-(2-phenyltriazol-4-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol (PubChem CID 101086051) has the molecular formula C16H19N3O4 and a molecular weight of 317.35 g/mol. Its IUPAC name is [(3aR,4R,6R,6aS)-2,2-dimethyl-4-(2-phenyltriazol-4-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol.

Molecular Properties

Compound Name[(3aR,4R,6R,6aS)-2,2-dimethyl-4-(2-phenyltriazol-4-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
PubChem CID101086051
Molecular FormulaC16H19N3O4
Molecular Weight317.35 g/mol
Exact Mass317.14
IUPAC Name[(3aR,4R,6R,6aS)-2,2-dimethyl-4-(2-phenyltriazol-4-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](c1cnn(-c3ccccc3)n1)O[C@@H]2CO
InChIInChI=1S/C16H19N3O4/c1-16(2)22-14-12(9-20)21-13(15(14)23-16)11-8-17-19(18-11)10-6-4-3-5-7-10/h3-8,12-15,20H,9H2,1-2H3/t12-,13-,14+,15-/m1/s1
InChIKeyRLPXSUMUSGPAFB-APIJFGDWSA-N
XLogP1.22
TPSA78.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(3aR,4R,6R,6aS)-2,2-dimethyl-4-(2-phenyltriazol-4-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol with MolForge

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Related Compounds

[(3aS,4S,6R,6aR)-2,2-dimethyl-4-[4-(N-methylanilino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 130418517
[(3aS,4S,6R,6aR)-4-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 90070405
[(4R,6R)-2,2-dimethyl-4-phenylsulfanyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 59904753
[(1S,2R,6R,8S,9R,11S)-4,4-dimethyl-11-phenyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-9-yl]methanol
CID 135016015
[(1R,2S,6S,8R,9S,11S)-4,4-dimethyl-11-phenyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-9-yl]methanol
CID 129440626
[2,2-dimethyl-4-[6-(2-phenylphenyl)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 154713285
2-[6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1,2,4-triazine-3,5-dione
CID 3093507
N-[9-[(3aS,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]benzenesulfonamide
CID 67165105
[2,2-dimethyl-4-[6-(3-phenylpropylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 58882212
1-[9-[6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]-3-phenylurea
CID 67150697
5-amino-2-[(4R,6R)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1,2,4-triazin-3-one
CID 164541195
[(3aR,4R,6R,6aR)-2,2-dimethyl-4-pyridin-2-ylsulfanyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 91704707

Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,6R,6aS)-2,2-dimethyl-4-(2-phenyltriazol-4-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol?
The IUPAC name of [(3aR,4R,6R,6aS)-2,2-dimethyl-4-(2-phenyltriazol-4-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol (CID 101086051) is [(3aR,4R,6R,6aS)-2,2-dimethyl-4-(2-phenyltriazol-4-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol.
What is the SMILES notation for [(3aR,4R,6R,6aS)-2,2-dimethyl-4-(2-phenyltriazol-4-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol?
The canonical SMILES for [(3aR,4R,6R,6aS)-2,2-dimethyl-4-(2-phenyltriazol-4-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol is CC1(C)O[C@@H]2[C@H](O1)[C@@H](c1cnn(-c3ccccc3)n1)O[C@@H]2CO.
What is the InChIKey of [(3aR,4R,6R,6aS)-2,2-dimethyl-4-(2-phenyltriazol-4-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol?
The InChIKey is RLPXSUMUSGPAFB-APIJFGDWSA-N. The full InChI is InChI=1S/C16H19N3O4/c1-16(2)22-14-12(9-20)21-13(15(14)23-16)11-8-17-19(18-11)10-6-4-3-5-7-10/h3-8,12-15,20H,9H2,1-2H3/t12-,13-,14+,15-/m1/s1.
What are the key properties of [(3aR,4R,6R,6aS)-2,2-dimethyl-4-(2-phenyltriazol-4-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol?
[(3aR,4R,6R,6aS)-2,2-dimethyl-4-(2-phenyltriazol-4-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol has a molecular weight of 317.35 g/mol, XLogP of 1.22, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,6R,6aS)-2,2-dimethyl-4-(2-phenyltriazol-4-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol is sourced from PubChem (CID 101086051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).