5-[(3aR,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-methyltetrazole

C10H16N4O4 — CID 70025269

IUPAC5-[(3aR,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-methyltetrazole
SMILESCOC1OC(c2nnn(C)n2)[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C10H16N4O4/c1-10(2)17-5-6(8-11-13-14(3)12-8)16-9(15-4)7(5)18-10/h5-7,9H,1-4H3/t5-,6?,7-,9?/m1/s1
InChIKeyLUPKRMMWLQSTHJ-DOBFWROPSA-N
MW256.26 g/mol
LogP-0.23
Rot. Bonds2

About 5-[(3aR,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-methyltetrazole

5-[(3aR,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-methyltetrazole (PubChem CID 70025269) has the molecular formula C10H16N4O4 and a molecular weight of 256.26 g/mol. Its IUPAC name is 5-[(3aR,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-methyltetrazole.

Molecular Properties

Compound Name5-[(3aR,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-methyltetrazole
PubChem CID70025269
Molecular FormulaC10H16N4O4
Molecular Weight256.26 g/mol
Exact Mass256.12
IUPAC Name5-[(3aR,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-methyltetrazole
SMILESCOC1OC(c2nnn(C)n2)[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C10H16N4O4/c1-10(2)17-5-6(8-11-13-14(3)12-8)16-9(15-4)7(5)18-10/h5-7,9H,1-4H3/t5-,6?,7-,9?/m1/s1
InChIKeyLUPKRMMWLQSTHJ-DOBFWROPSA-N
XLogP-0.23
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 5-0.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[(3aR,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-methyltetrazole?
The IUPAC name of 5-[(3aR,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-methyltetrazole (CID 70025269) is 5-[(3aR,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-methyltetrazole.
What is the SMILES notation for 5-[(3aR,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-methyltetrazole?
The canonical SMILES for 5-[(3aR,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-methyltetrazole is COC1OC(c2nnn(C)n2)[C@H]2OC(C)(C)O[C@@H]12.
What is the InChIKey of 5-[(3aR,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-methyltetrazole?
The InChIKey is LUPKRMMWLQSTHJ-DOBFWROPSA-N. The full InChI is InChI=1S/C10H16N4O4/c1-10(2)17-5-6(8-11-13-14(3)12-8)16-9(15-4)7(5)18-10/h5-7,9H,1-4H3/t5-,6?,7-,9?/m1/s1.
What are the key properties of 5-[(3aR,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-methyltetrazole?
5-[(3aR,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-methyltetrazole has a molecular weight of 256.26 g/mol, XLogP of -0.23, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3aR,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-methyltetrazole is sourced from PubChem (CID 70025269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).