[(3aR,4R,6S,7S,7aR)-4-(azidomethyl)-6-methoxy-2-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate

C11H17N3O6 — CID 102370959

IUPAC[(3aR,4R,6S,7S,7aR)-4-(azidomethyl)-6-methoxy-2-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate
SMILESCO[C@H]1O[C@H](CN=[N+]=[N-])[C@H]2OC(C)O[C@H]2[C@@H]1OC(C)=O
InChIInChI=1S/C11H17N3O6/c1-5(15)17-10-9-8(18-6(2)19-9)7(4-13-14-12)20-11(10)16-3/h6-11H,4H2,1-3H3/t6?,7-,8-,9-,10+,11+/m1/s1
InChIKeyVJLYMLZOHXIWAU-NQFSZNJGSA-N
MW287.27 g/mol
LogP0.73
Rot. Bonds4

About [(3aR,4R,6S,7S,7aR)-4-(azidomethyl)-6-methoxy-2-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate

[(3aR,4R,6S,7S,7aR)-4-(azidomethyl)-6-methoxy-2-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate (PubChem CID 102370959) has the molecular formula C11H17N3O6 and a molecular weight of 287.27 g/mol. Its IUPAC name is [(3aR,4R,6S,7S,7aR)-4-(azidomethyl)-6-methoxy-2-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate.

Molecular Properties

Compound Name[(3aR,4R,6S,7S,7aR)-4-(azidomethyl)-6-methoxy-2-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate
PubChem CID102370959
Molecular FormulaC11H17N3O6
Molecular Weight287.27 g/mol
Exact Mass287.11
IUPAC Name[(3aR,4R,6S,7S,7aR)-4-(azidomethyl)-6-methoxy-2-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate
SMILESCO[C@H]1O[C@H](CN=[N+]=[N-])[C@H]2OC(C)O[C@H]2[C@@H]1OC(C)=O
InChIInChI=1S/C11H17N3O6/c1-5(15)17-10-9-8(18-6(2)19-9)7(4-13-14-12)20-11(10)16-3/h6-11H,4H2,1-3H3/t6?,7-,8-,9-,10+,11+/m1/s1
InChIKeyVJLYMLZOHXIWAU-NQFSZNJGSA-N
XLogP0.73
TPSA111.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.27
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}

Analyze [(3aR,4R,6S,7S,7aR)-4-(azidomethyl)-6-methoxy-2-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate with MolForge

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Related Compounds

[(3S,4R,5S)-4,5-diacetyloxy-2-(azidomethyl)-6-methoxyoxan-3-yl] acetate
CID 45050049
[(2R,3R,4R)-4,5-diacetyloxy-2-(azidomethyl)oxolan-3-yl] acetate
CID 54536597
[(3R,4R,5S)-4,5,6-triacetyloxy-2-(azidomethyl)oxan-3-yl] acetate
CID 44544434
[(2R,3R,4S,5S,6S)-4,5,6-triacetyloxy-2-(azidomethyl)oxan-3-yl] acetate
CID 15882823
[4,5-diacetyloxy-2-(azidomethyl)-6-methoxyoxan-3-yl] benzoate
CID 4317109
[(2R,3S,4R,5R)-5-acetamido-4,6-diacetyloxy-2-(azidomethyl)oxan-3-yl] acetate
CID 172765309
[(2R,3S,4S,5R,6R)-4,5-diacetyloxy-2-(azidomethyl)-6-phosphonooxyoxan-3-yl] acetate
CID 11504450
(2R,3S,4S,5R,6S)-2-(azidomethyl)-3,4,5,6-tetramethoxyoxane
CID 101153108
[(2R,3R,4S,5S,6S)-5-acetyloxy-2-(hydroxymethyl)-6-methoxy-3-methyloxan-4-yl] acetate
CID 10912771
[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl] acetate
CID 10914184
2-[2-(azidomethyl)-3,5-bis(carboxymethyl)-6-methoxyoxan-4-yl]acetic acid
CID 135375239
(3S,4S,6S)-2-(azidomethyl)-6-methoxyoxane-3,4,5-triol;[(3R,4S,6R)-3,5-diacetyloxy-6-azido-4-methyloxan-2-yl]methyl acetate;[(3S,4S,6R)-3,5-diacetyloxy-6-azido-4-methyloxan-2-yl]methyl acetate
CID 162047281

Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,6S,7S,7aR)-4-(azidomethyl)-6-methoxy-2-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate?
The IUPAC name of [(3aR,4R,6S,7S,7aR)-4-(azidomethyl)-6-methoxy-2-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate (CID 102370959) is [(3aR,4R,6S,7S,7aR)-4-(azidomethyl)-6-methoxy-2-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate.
What is the SMILES notation for [(3aR,4R,6S,7S,7aR)-4-(azidomethyl)-6-methoxy-2-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate?
The canonical SMILES for [(3aR,4R,6S,7S,7aR)-4-(azidomethyl)-6-methoxy-2-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate is CO[C@H]1O[C@H](CN=[N+]=[N-])[C@H]2OC(C)O[C@H]2[C@@H]1OC(C)=O.
What is the InChIKey of [(3aR,4R,6S,7S,7aR)-4-(azidomethyl)-6-methoxy-2-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate?
The InChIKey is VJLYMLZOHXIWAU-NQFSZNJGSA-N. The full InChI is InChI=1S/C11H17N3O6/c1-5(15)17-10-9-8(18-6(2)19-9)7(4-13-14-12)20-11(10)16-3/h6-11H,4H2,1-3H3/t6?,7-,8-,9-,10+,11+/m1/s1.
What are the key properties of [(3aR,4R,6S,7S,7aR)-4-(azidomethyl)-6-methoxy-2-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate?
[(3aR,4R,6S,7S,7aR)-4-(azidomethyl)-6-methoxy-2-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate has a molecular weight of 287.27 g/mol, XLogP of 0.73, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,6S,7S,7aR)-4-(azidomethyl)-6-methoxy-2-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate is sourced from PubChem (CID 102370959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).