(2R,4aR,6S,7S,8R,8aS)-7,8-diazido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine

C14H16N6O4 — CID 10471933

IUPAC(2R,4aR,6S,7S,8R,8aS)-7,8-diazido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
SMILESCO[C@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H](N=[N+]=[N-])[C@@H]1N=[N+]=[N-]
InChIInChI=1S/C14H16N6O4/c1-21-14-11(18-20-16)10(17-19-15)12-9(23-14)7-22-13(24-12)8-5-3-2-4-6-8/h2-6,9-14H,7H2,1H3/t9-,10-,11+,12-,13-,14+/m1/s1
InChIKeyYVWABAIMCMHTBR-WNWFYDSVSA-N
MW332.32 g/mol
LogP2.83
Rot. Bonds4

About (2R,4aR,6S,7S,8R,8aS)-7,8-diazido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine

(2R,4aR,6S,7S,8R,8aS)-7,8-diazido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine (PubChem CID 10471933) has the molecular formula C14H16N6O4 and a molecular weight of 332.32 g/mol. Its IUPAC name is (2R,4aR,6S,7S,8R,8aS)-7,8-diazido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine.

Molecular Properties

Compound Name(2R,4aR,6S,7S,8R,8aS)-7,8-diazido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
PubChem CID10471933
Molecular FormulaC14H16N6O4
Molecular Weight332.32 g/mol
Exact Mass332.12
IUPAC Name(2R,4aR,6S,7S,8R,8aS)-7,8-diazido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
SMILESCO[C@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H](N=[N+]=[N-])[C@@H]1N=[N+]=[N-]
InChIInChI=1S/C14H16N6O4/c1-21-14-11(18-20-16)10(17-19-15)12-9(23-14)7-22-13(24-12)8-5-3-2-4-6-8/h2-6,9-14H,7H2,1H3/t9-,10-,11+,12-,13-,14+/m1/s1
InChIKeyYVWABAIMCMHTBR-WNWFYDSVSA-N
XLogP2.83
TPSA134.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.32
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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,7S,8R,8aS)-7,8-diazido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
The IUPAC name of (2R,4aR,6S,7S,8R,8aS)-7,8-diazido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine (CID 10471933) is (2R,4aR,6S,7S,8R,8aS)-7,8-diazido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine.
What is the SMILES notation for (2R,4aR,6S,7S,8R,8aS)-7,8-diazido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
The canonical SMILES for (2R,4aR,6S,7S,8R,8aS)-7,8-diazido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine is CO[C@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H](N=[N+]=[N-])[C@@H]1N=[N+]=[N-].
What is the InChIKey of (2R,4aR,6S,7S,8R,8aS)-7,8-diazido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
The InChIKey is YVWABAIMCMHTBR-WNWFYDSVSA-N. The full InChI is InChI=1S/C14H16N6O4/c1-21-14-11(18-20-16)10(17-19-15)12-9(23-14)7-22-13(24-12)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,7S,8R,8aS)-7,8-diazido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
(2R,4aR,6S,7S,8R,8aS)-7,8-diazido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine has a molecular weight of 332.32 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aR,6S,7S,8R,8aS)-7,8-diazido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine is sourced from PubChem (CID 10471933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).