(3aS,4R,6S,6aR)-4-azido-6-(furan-2-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole

C12H15N3O3 — CID 10879497

IUPAC(3aS,4R,6S,6aR)-4-azido-6-(furan-2-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](c1ccco1)C[C@H]2N=[N+]=[N-]
InChIInChI=1S/C12H15N3O3/c1-12(2)17-10-7(9-4-3-5-16-9)6-8(14-15-13)11(10)18-12/h3-5,7-8,10-11H,6H2,1-2H3/t7-,8-,10-,11+/m1/s1
InChIKeyYURFJFYMAYXKSN-OYBPUVFXSA-N
MW249.27 g/mol
LogP2.97
Rot. Bonds2

About (3aS,4R,6S,6aR)-4-azido-6-(furan-2-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole

(3aS,4R,6S,6aR)-4-azido-6-(furan-2-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole (PubChem CID 10879497) has the molecular formula C12H15N3O3 and a molecular weight of 249.27 g/mol. Its IUPAC name is (3aS,4R,6S,6aR)-4-azido-6-(furan-2-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole.

Molecular Properties

Compound Name(3aS,4R,6S,6aR)-4-azido-6-(furan-2-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole
PubChem CID10879497
Molecular FormulaC12H15N3O3
Molecular Weight249.27 g/mol
Exact Mass249.11
IUPAC Name(3aS,4R,6S,6aR)-4-azido-6-(furan-2-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](c1ccco1)C[C@H]2N=[N+]=[N-]
InChIInChI=1S/C12H15N3O3/c1-12(2)17-10-7(9-4-3-5-16-9)6-8(14-15-13)11(10)18-12/h3-5,7-8,10-11H,6H2,1-2H3/t7-,8-,10-,11+/m1/s1
InChIKeyYURFJFYMAYXKSN-OYBPUVFXSA-N
XLogP2.97
TPSA80.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (3aS,4R,6S,6aR)-4-azido-6-(furan-2-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole?
The IUPAC name of (3aS,4R,6S,6aR)-4-azido-6-(furan-2-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole (CID 10879497) is (3aS,4R,6S,6aR)-4-azido-6-(furan-2-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole.
What is the SMILES notation for (3aS,4R,6S,6aR)-4-azido-6-(furan-2-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole?
The canonical SMILES for (3aS,4R,6S,6aR)-4-azido-6-(furan-2-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole is CC1(C)O[C@@H]2[C@H](O1)[C@@H](c1ccco1)C[C@H]2N=[N+]=[N-].
What is the InChIKey of (3aS,4R,6S,6aR)-4-azido-6-(furan-2-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole?
The InChIKey is YURFJFYMAYXKSN-OYBPUVFXSA-N. The full InChI is InChI=1S/C12H15N3O3/c1-12(2)17-10-7(9-4-3-5-16-9)6-8(14-15-13)11(10)18-12/h3-5,7-8,10-11H,6H2,1-2H3/t7-,8-,10-,11+/m1/s1.
What are the key properties of (3aS,4R,6S,6aR)-4-azido-6-(furan-2-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole?
(3aS,4R,6S,6aR)-4-azido-6-(furan-2-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole has a molecular weight of 249.27 g/mol, XLogP of 2.97, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,6S,6aR)-4-azido-6-(furan-2-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole is sourced from PubChem (CID 10879497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).