2-[[(3aS,4R,5S,7R,7aS)-5,7-diazido-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl]oxy]acetic acid

C11H16N6O5 — CID 134834597

IUPAC2-[[(3aS,4R,5S,7R,7aS)-5,7-diazido-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl]oxy]acetic acid
SMILESCC1(C)O[C@@H]2[C@@H](O1)[C@H](N=[N+]=[N-])C[C@H](N=[N+]=[N-])[C@H]2OCC(=O)O
InChIInChI=1S/C11H16N6O5/c1-11(2)21-9-6(15-17-13)3-5(14-16-12)8(10(9)22-11)20-4-7(18)19/h5-6,8-10H,3-4H2,1-2H3,(H,18,19)/t5-,6+,8+,9-,10-/m0/s1
InChIKeyUKXOPYGSVHWVBR-HLRIDNAKSA-N
MW312.29 g/mol
LogP1.74
Rot. Bonds5

About 2-[[(3aS,4R,5S,7R,7aS)-5,7-diazido-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl]oxy]acetic acid

2-[[(3aS,4R,5S,7R,7aS)-5,7-diazido-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl]oxy]acetic acid (PubChem CID 134834597) has the molecular formula C11H16N6O5 and a molecular weight of 312.29 g/mol. Its IUPAC name is 2-[[(3aS,4R,5S,7R,7aS)-5,7-diazido-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[(3aS,4R,5S,7R,7aS)-5,7-diazido-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl]oxy]acetic acid
PubChem CID134834597
Molecular FormulaC11H16N6O5
Molecular Weight312.29 g/mol
Exact Mass312.12
IUPAC Name2-[[(3aS,4R,5S,7R,7aS)-5,7-diazido-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl]oxy]acetic acid
SMILESCC1(C)O[C@@H]2[C@@H](O1)[C@H](N=[N+]=[N-])C[C@H](N=[N+]=[N-])[C@H]2OCC(=O)O
InChIInChI=1S/C11H16N6O5/c1-11(2)21-9-6(15-17-13)3-5(14-16-12)8(10(9)22-11)20-4-7(18)19/h5-6,8-10H,3-4H2,1-2H3,(H,18,19)/t5-,6+,8+,9-,10-/m0/s1
InChIKeyUKXOPYGSVHWVBR-HLRIDNAKSA-N
XLogP1.74
TPSA162.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.29
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3aS,4R,5S,7R,7aS)-5,7-diazido-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl]oxy]acetic acid?
The IUPAC name of 2-[[(3aS,4R,5S,7R,7aS)-5,7-diazido-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl]oxy]acetic acid (CID 134834597) is 2-[[(3aS,4R,5S,7R,7aS)-5,7-diazido-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[(3aS,4R,5S,7R,7aS)-5,7-diazido-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl]oxy]acetic acid?
The canonical SMILES for 2-[[(3aS,4R,5S,7R,7aS)-5,7-diazido-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl]oxy]acetic acid is CC1(C)O[C@@H]2[C@@H](O1)[C@H](N=[N+]=[N-])C[C@H](N=[N+]=[N-])[C@H]2OCC(=O)O.
What is the InChIKey of 2-[[(3aS,4R,5S,7R,7aS)-5,7-diazido-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl]oxy]acetic acid?
The InChIKey is UKXOPYGSVHWVBR-HLRIDNAKSA-N. The full InChI is InChI=1S/C11H16N6O5/c1-11(2)21-9-6(15-17-13)3-5(14-16-12)8(10(9)22-11)20-4-7(18)19/h5-6,8-10H,3-4H2,1-2H3,(H,18,19)/t5-,6+,8+,9-,10-/m0/s1.
What are the key properties of 2-[[(3aS,4R,5S,7R,7aS)-5,7-diazido-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl]oxy]acetic acid?
2-[[(3aS,4R,5S,7R,7aS)-5,7-diazido-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl]oxy]acetic acid has a molecular weight of 312.29 g/mol, XLogP of 1.74, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3aS,4R,5S,7R,7aS)-5,7-diazido-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl]oxy]acetic acid is sourced from PubChem (CID 134834597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).