1-[[(4R,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-4-phenyltriazole

C17H21N3O4 — CID 70701963

IUPAC1-[[(4R,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-4-phenyltriazole
SMILESCO[C@@H]1O[C@H](Cn2cc(-c3ccccc3)nn2)[C@@H]2OC(C)(C)OC12
InChIInChI=1S/C17H21N3O4/c1-17(2)23-14-13(22-16(21-3)15(14)24-17)10-20-9-12(18-19-20)11-7-5-4-6-8-11/h4-9,13-16H,10H2,1-3H3/t13-,14+,15?,16-/m1/s1
InChIKeyHBBIFWIMEWGNHN-VFSICIBPSA-N
MW331.37 g/mol
LogP1.84
Rot. Bonds4

About 1-[[(4R,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-4-phenyltriazole

1-[[(4R,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-4-phenyltriazole (PubChem CID 70701963) has the molecular formula C17H21N3O4 and a molecular weight of 331.37 g/mol. Its IUPAC name is 1-[[(4R,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-4-phenyltriazole.

Molecular Properties

Compound Name1-[[(4R,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-4-phenyltriazole
PubChem CID70701963
Molecular FormulaC17H21N3O4
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC Name1-[[(4R,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-4-phenyltriazole
SMILESCO[C@@H]1O[C@H](Cn2cc(-c3ccccc3)nn2)[C@@H]2OC(C)(C)OC12
InChIInChI=1S/C17H21N3O4/c1-17(2)23-14-13(22-16(21-3)15(14)24-17)10-20-9-12(18-19-20)11-7-5-4-6-8-11/h4-9,13-16H,10H2,1-3H3/t13-,14+,15?,16-/m1/s1
InChIKeyHBBIFWIMEWGNHN-VFSICIBPSA-N
XLogP1.84
TPSA67.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[[(4R,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-4-phenyltriazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[(4R,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-4-phenyltriazole?
The IUPAC name of 1-[[(4R,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-4-phenyltriazole (CID 70701963) is 1-[[(4R,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-4-phenyltriazole.
What is the SMILES notation for 1-[[(4R,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-4-phenyltriazole?
The canonical SMILES for 1-[[(4R,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-4-phenyltriazole is CO[C@@H]1O[C@H](Cn2cc(-c3ccccc3)nn2)[C@@H]2OC(C)(C)OC12.
What is the InChIKey of 1-[[(4R,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-4-phenyltriazole?
The InChIKey is HBBIFWIMEWGNHN-VFSICIBPSA-N. The full InChI is InChI=1S/C17H21N3O4/c1-17(2)23-14-13(22-16(21-3)15(14)24-17)10-20-9-12(18-19-20)11-7-5-4-6-8-11/h4-9,13-16H,10H2,1-3H3/t13-,14+,15?,16-/m1/s1.
What are the key properties of 1-[[(4R,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-4-phenyltriazole?
1-[[(4R,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-4-phenyltriazole has a molecular weight of 331.37 g/mol, XLogP of 1.84, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(4R,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-4-phenyltriazole is sourced from PubChem (CID 70701963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).