(4R,6R)-4-azido-6-(butoxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole

C13H23N3O3 — CID 71056661

IUPAC(4R,6R)-4-azido-6-(butoxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole
SMILESCCCCOC[C@H]1C[C@@H](N=[N+]=[N-])C2OC(C)(C)OC21
InChIInChI=1S/C13H23N3O3/c1-4-5-6-17-8-9-7-10(15-16-14)12-11(9)18-13(2,3)19-12/h9-12H,4-8H2,1-3H3/t9-,10-,11?,12?/m1/s1
InChIKeyUBOZQRCDCYWELL-QYNFOATHSA-N
MW269.34 g/mol
LogP3.02
Rot. Bonds6

About (4R,6R)-4-azido-6-(butoxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole

(4R,6R)-4-azido-6-(butoxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole (PubChem CID 71056661) has the molecular formula C13H23N3O3 and a molecular weight of 269.34 g/mol. Its IUPAC name is (4R,6R)-4-azido-6-(butoxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole.

Molecular Properties

Compound Name(4R,6R)-4-azido-6-(butoxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole
PubChem CID71056661
Molecular FormulaC13H23N3O3
Molecular Weight269.34 g/mol
Exact Mass269.17
IUPAC Name(4R,6R)-4-azido-6-(butoxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole
SMILESCCCCOC[C@H]1C[C@@H](N=[N+]=[N-])C2OC(C)(C)OC21
InChIInChI=1S/C13H23N3O3/c1-4-5-6-17-8-9-7-10(15-16-14)12-11(9)18-13(2,3)19-12/h9-12H,4-8H2,1-3H3/t9-,10-,11?,12?/m1/s1
InChIKeyUBOZQRCDCYWELL-QYNFOATHSA-N
XLogP3.02
TPSA76.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 (4R,6R)-4-azido-6-(butoxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole?
The IUPAC name of (4R,6R)-4-azido-6-(butoxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole (CID 71056661) is (4R,6R)-4-azido-6-(butoxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole.
What is the SMILES notation for (4R,6R)-4-azido-6-(butoxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole?
The canonical SMILES for (4R,6R)-4-azido-6-(butoxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole is CCCCOC[C@H]1C[C@@H](N=[N+]=[N-])C2OC(C)(C)OC21.
What is the InChIKey of (4R,6R)-4-azido-6-(butoxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole?
The InChIKey is UBOZQRCDCYWELL-QYNFOATHSA-N. The full InChI is InChI=1S/C13H23N3O3/c1-4-5-6-17-8-9-7-10(15-16-14)12-11(9)18-13(2,3)19-12/h9-12H,4-8H2,1-3H3/t9-,10-,11?,12?/m1/s1.
What are the key properties of (4R,6R)-4-azido-6-(butoxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole?
(4R,6R)-4-azido-6-(butoxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole has a molecular weight of 269.34 g/mol, XLogP of 3.02, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6R)-4-azido-6-(butoxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole is sourced from PubChem (CID 71056661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).