(3aR,6R,6aS)-6-azido-4-(methoxymethoxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxole

C11H17N3O4 — CID 10445071

IUPAC(3aR,6R,6aS)-6-azido-4-(methoxymethoxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxole
SMILESCOCOCC1=C[C@@H](N=[N+]=[N-])[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C11H17N3O4/c1-11(2)17-9-7(5-16-6-15-3)4-8(13-14-12)10(9)18-11/h4,8-10H,5-6H2,1-3H3/t8-,9-,10+/m1/s1
InChIKeyYRYUGEGJRGVZMW-BBBLOLIVSA-N
MW255.27 g/mol
LogP1.75
Rot. Bonds5

About (3aR,6R,6aS)-6-azido-4-(methoxymethoxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxole

(3aR,6R,6aS)-6-azido-4-(methoxymethoxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxole (PubChem CID 10445071) has the molecular formula C11H17N3O4 and a molecular weight of 255.27 g/mol. Its IUPAC name is (3aR,6R,6aS)-6-azido-4-(methoxymethoxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxole.

Molecular Properties

Compound Name(3aR,6R,6aS)-6-azido-4-(methoxymethoxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxole
PubChem CID10445071
Molecular FormulaC11H17N3O4
Molecular Weight255.27 g/mol
Exact Mass255.12
IUPAC Name(3aR,6R,6aS)-6-azido-4-(methoxymethoxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxole
SMILESCOCOCC1=C[C@@H](N=[N+]=[N-])[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C11H17N3O4/c1-11(2)17-9-7(5-16-6-15-3)4-8(13-14-12)10(9)18-11/h4,8-10H,5-6H2,1-3H3/t8-,9-,10+/m1/s1
InChIKeyYRYUGEGJRGVZMW-BBBLOLIVSA-N
XLogP1.75
TPSA85.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(3aS,6R)-6-azido-4-[(2-methylpropan-2-yl)oxymethyl]spiro[6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]
CID 58492861
(3aS,6S)-6-azido-4-[(2-methylpropan-2-yl)oxymethyl]spiro[6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]
CID 91346649
(3aS,4R,7S,7aS)-7-azido-4-(methoxymethoxy)-5-(methoxymethoxymethyl)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole
CID 10520383
(3aR,6R,6aS)-4-(methoxymethoxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-amine
CID 11138928
(3aS,6R,6aR)-4-(methoxymethoxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-amine
CID 101665866
(3aS,6S,6aR)-4-(azidomethyl)-6-methoxy-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxole
CID 101720611

Frequently Asked Questions

What is the IUPAC name of (3aR,6R,6aS)-6-azido-4-(methoxymethoxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxole?
The IUPAC name of (3aR,6R,6aS)-6-azido-4-(methoxymethoxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxole (CID 10445071) is (3aR,6R,6aS)-6-azido-4-(methoxymethoxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxole.
What is the SMILES notation for (3aR,6R,6aS)-6-azido-4-(methoxymethoxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxole?
The canonical SMILES for (3aR,6R,6aS)-6-azido-4-(methoxymethoxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxole is COCOCC1=C[C@@H](N=[N+]=[N-])[C@@H]2OC(C)(C)O[C@H]12.
What is the InChIKey of (3aR,6R,6aS)-6-azido-4-(methoxymethoxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxole?
The InChIKey is YRYUGEGJRGVZMW-BBBLOLIVSA-N. The full InChI is InChI=1S/C11H17N3O4/c1-11(2)17-9-7(5-16-6-15-3)4-8(13-14-12)10(9)18-11/h4,8-10H,5-6H2,1-3H3/t8-,9-,10+/m1/s1.
What are the key properties of (3aR,6R,6aS)-6-azido-4-(methoxymethoxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxole?
(3aR,6R,6aS)-6-azido-4-(methoxymethoxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxole has a molecular weight of 255.27 g/mol, XLogP of 1.75, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6R,6aS)-6-azido-4-(methoxymethoxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxole is sourced from PubChem (CID 10445071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).