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

C15H25N3O5 — CID 155534658

IUPAC[(3aR,4R,6R,6aR)-4-[(1-butyltriazol-4-yl)methoxy]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
SMILESCCCCn1cc(CO[C@@H]2O[C@H](CO)[C@H]3OC(C)(C)O[C@@H]23)nn1
InChIInChI=1S/C15H25N3O5/c1-4-5-6-18-7-10(16-17-18)9-20-14-13-12(11(8-19)21-14)22-15(2,3)23-13/h7,11-14,19H,4-6,8-9H2,1-3H3/t11-,12-,13-,14-/m1/s1
InChIKeyDRIBRQRIGFEZGI-AAVRWANBSA-N
MW327.38 g/mol
LogP0.83
Rot. Bonds7

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

[(3aR,4R,6R,6aR)-4-[(1-butyltriazol-4-yl)methoxy]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol (PubChem CID 155534658) has the molecular formula C15H25N3O5 and a molecular weight of 327.38 g/mol. Its IUPAC name is [(3aR,4R,6R,6aR)-4-[(1-butyltriazol-4-yl)methoxy]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol.

Molecular Properties

Compound Name[(3aR,4R,6R,6aR)-4-[(1-butyltriazol-4-yl)methoxy]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
PubChem CID155534658
Molecular FormulaC15H25N3O5
Molecular Weight327.38 g/mol
Exact Mass327.18
IUPAC Name[(3aR,4R,6R,6aR)-4-[(1-butyltriazol-4-yl)methoxy]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
SMILESCCCCn1cc(CO[C@@H]2O[C@H](CO)[C@H]3OC(C)(C)O[C@@H]23)nn1
InChIInChI=1S/C15H25N3O5/c1-4-5-6-18-7-10(16-17-18)9-20-14-13-12(11(8-19)21-14)22-15(2,3)23-13/h7,11-14,19H,4-6,8-9H2,1-3H3/t11-,12-,13-,14-/m1/s1
InChIKeyDRIBRQRIGFEZGI-AAVRWANBSA-N
XLogP0.83
TPSA87.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,6R,6aR)-4-[(1-butyltriazol-4-yl)methoxy]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol?
The IUPAC name of [(3aR,4R,6R,6aR)-4-[(1-butyltriazol-4-yl)methoxy]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol (CID 155534658) is [(3aR,4R,6R,6aR)-4-[(1-butyltriazol-4-yl)methoxy]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol.
What is the SMILES notation for [(3aR,4R,6R,6aR)-4-[(1-butyltriazol-4-yl)methoxy]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol?
The canonical SMILES for [(3aR,4R,6R,6aR)-4-[(1-butyltriazol-4-yl)methoxy]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol is CCCCn1cc(CO[C@@H]2O[C@H](CO)[C@H]3OC(C)(C)O[C@@H]23)nn1.
What is the InChIKey of [(3aR,4R,6R,6aR)-4-[(1-butyltriazol-4-yl)methoxy]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol?
The InChIKey is DRIBRQRIGFEZGI-AAVRWANBSA-N. The full InChI is InChI=1S/C15H25N3O5/c1-4-5-6-18-7-10(16-17-18)9-20-14-13-12(11(8-19)21-14)22-15(2,3)23-13/h7,11-14,19H,4-6,8-9H2,1-3H3/t11-,12-,13-,14-/m1/s1.
What are the key properties of [(3aR,4R,6R,6aR)-4-[(1-butyltriazol-4-yl)methoxy]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol?
[(3aR,4R,6R,6aR)-4-[(1-butyltriazol-4-yl)methoxy]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol has a molecular weight of 327.38 g/mol, XLogP of 0.83, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,6R,6aR)-4-[(1-butyltriazol-4-yl)methoxy]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol is sourced from PubChem (CID 155534658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).