(2R,4aR,6S,7R,7aS)-7-azido-6-[fluoro(methoxy)methyl]-2-phenyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxine

C14H16FN3O4 — CID 135013668

IUPAC(2R,4aR,6S,7R,7aS)-7-azido-6-[fluoro(methoxy)methyl]-2-phenyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxine
SMILESCOC(F)[C@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H]1N=[N+]=[N-]
InChIInChI=1S/C14H16FN3O4/c1-19-13(15)12-10(17-18-16)11-9(21-12)7-20-14(22-11)8-5-3-2-4-6-8/h2-6,9-14H,7H2,1H3/t9-,10-,11-,12+,13?,14-/m1/s1
InChIKeyUCMYQAWRFDOMBM-QFIBJEGBSA-N
MW309.30 g/mol
LogP2.49
Rot. Bonds4

About (2R,4aR,6S,7R,7aS)-7-azido-6-[fluoro(methoxy)methyl]-2-phenyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxine

(2R,4aR,6S,7R,7aS)-7-azido-6-[fluoro(methoxy)methyl]-2-phenyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxine (PubChem CID 135013668) has the molecular formula C14H16FN3O4 and a molecular weight of 309.30 g/mol. Its IUPAC name is (2R,4aR,6S,7R,7aS)-7-azido-6-[fluoro(methoxy)methyl]-2-phenyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxine.

Molecular Properties

Compound Name(2R,4aR,6S,7R,7aS)-7-azido-6-[fluoro(methoxy)methyl]-2-phenyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxine
PubChem CID135013668
Molecular FormulaC14H16FN3O4
Molecular Weight309.30 g/mol
Exact Mass309.11
IUPAC Name(2R,4aR,6S,7R,7aS)-7-azido-6-[fluoro(methoxy)methyl]-2-phenyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxine
SMILESCOC(F)[C@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H]1N=[N+]=[N-]
InChIInChI=1S/C14H16FN3O4/c1-19-13(15)12-10(17-18-16)11-9(21-12)7-20-14(22-11)8-5-3-2-4-6-8/h2-6,9-14H,7H2,1H3/t9-,10-,11-,12+,13?,14-/m1/s1
InChIKeyUCMYQAWRFDOMBM-QFIBJEGBSA-N
XLogP2.49
TPSA85.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.30
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (2R,4aR,6S,7R,7aS)-7-azido-6-[fluoro(methoxy)methyl]-2-phenyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxine?
The IUPAC name of (2R,4aR,6S,7R,7aS)-7-azido-6-[fluoro(methoxy)methyl]-2-phenyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxine (CID 135013668) is (2R,4aR,6S,7R,7aS)-7-azido-6-[fluoro(methoxy)methyl]-2-phenyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxine.
What is the SMILES notation for (2R,4aR,6S,7R,7aS)-7-azido-6-[fluoro(methoxy)methyl]-2-phenyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxine?
The canonical SMILES for (2R,4aR,6S,7R,7aS)-7-azido-6-[fluoro(methoxy)methyl]-2-phenyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxine is COC(F)[C@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H]1N=[N+]=[N-].
What is the InChIKey of (2R,4aR,6S,7R,7aS)-7-azido-6-[fluoro(methoxy)methyl]-2-phenyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxine?
The InChIKey is UCMYQAWRFDOMBM-QFIBJEGBSA-N. The full InChI is InChI=1S/C14H16FN3O4/c1-19-13(15)12-10(17-18-16)11-9(21-12)7-20-14(22-11)8-5-3-2-4-6-8/h2-6,9-14H,7H2,1H3/t9-,10-,11-,12+,13?,14-/m1/s1.
What are the key properties of (2R,4aR,6S,7R,7aS)-7-azido-6-[fluoro(methoxy)methyl]-2-phenyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxine?
(2R,4aR,6S,7R,7aS)-7-azido-6-[fluoro(methoxy)methyl]-2-phenyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxine has a molecular weight of 309.30 g/mol, XLogP of 2.49, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aR,6S,7R,7aS)-7-azido-6-[fluoro(methoxy)methyl]-2-phenyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxine is sourced from PubChem (CID 135013668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).