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

C9H14N4O4 — CID 59902828

IUPAC5-[(3aR,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2H-tetrazole
SMILESCOC1O[C@H](c2nn[nH]n2)[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C9H14N4O4/c1-9(2)16-4-5(7-10-12-13-11-7)15-8(14-3)6(4)17-9/h4-6,8H,1-3H3,(H,10,11,12,13)/t4-,5+,6-,8?/m1/s1
InChIKeyNVPCSJIIPFCCOH-NFRNADEISA-N
MW242.24 g/mol
LogP-0.24
Rot. Bonds2

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

5-[(3aR,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2H-tetrazole (PubChem CID 59902828) has the molecular formula C9H14N4O4 and a molecular weight of 242.24 g/mol. Its IUPAC name is 5-[(3aR,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2H-tetrazole.

Molecular Properties

Compound Name5-[(3aR,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2H-tetrazole
PubChem CID59902828
Molecular FormulaC9H14N4O4
Molecular Weight242.24 g/mol
Exact Mass242.10
IUPAC Name5-[(3aR,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2H-tetrazole
SMILESCOC1O[C@H](c2nn[nH]n2)[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C9H14N4O4/c1-9(2)16-4-5(7-10-12-13-11-7)15-8(14-3)6(4)17-9/h4-6,8H,1-3H3,(H,10,11,12,13)/t4-,5+,6-,8?/m1/s1
InChIKeyNVPCSJIIPFCCOH-NFRNADEISA-N
XLogP-0.24
TPSA91.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.24
LogP ≤ 5-0.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-[(3aR,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2H-tetrazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(3aR,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2H-tetrazole?
The IUPAC name of 5-[(3aR,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2H-tetrazole (CID 59902828) is 5-[(3aR,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2H-tetrazole.
What is the SMILES notation for 5-[(3aR,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2H-tetrazole?
The canonical SMILES for 5-[(3aR,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2H-tetrazole is COC1O[C@H](c2nn[nH]n2)[C@H]2OC(C)(C)O[C@@H]12.
What is the InChIKey of 5-[(3aR,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2H-tetrazole?
The InChIKey is NVPCSJIIPFCCOH-NFRNADEISA-N. The full InChI is InChI=1S/C9H14N4O4/c1-9(2)16-4-5(7-10-12-13-11-7)15-8(14-3)6(4)17-9/h4-6,8H,1-3H3,(H,10,11,12,13)/t4-,5+,6-,8?/m1/s1.
What are the key properties of 5-[(3aR,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2H-tetrazole?
5-[(3aR,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2H-tetrazole has a molecular weight of 242.24 g/mol, XLogP of -0.24, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3aR,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2H-tetrazole is sourced from PubChem (CID 59902828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).