methyl N-[(2R,4aR,6S,7S,8S,8aS)-7-azido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]carbamate

C16H20N4O6 — CID 11291471

IUPACmethyl N-[(2R,4aR,6S,7S,8S,8aS)-7-azido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]carbamate
SMILESCOC(=O)N[C@H]1[C@H](N=[N+]=[N-])[C@@H](OC)O[C@@H]2CO[C@@H](c3ccccc3)O[C@@H]12
InChIInChI=1S/C16H20N4O6/c1-22-15-12(19-20-17)11(18-16(21)23-2)13-10(25-15)8-24-14(26-13)9-6-4-3-5-7-9/h3-7,10-15H,8H2,1-2H3,(H,18,21)/t10-,11+,12+,13-,14-,15+/m1/s1
InChIKeyXVJVGAGQANFFEQ-FSKVPOERSA-N
MW364.36 g/mol
LogP1.88
Rot. Bonds4

About methyl N-[(2R,4aR,6S,7S,8S,8aS)-7-azido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]carbamate

methyl N-[(2R,4aR,6S,7S,8S,8aS)-7-azido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]carbamate (PubChem CID 11291471) has the molecular formula C16H20N4O6 and a molecular weight of 364.36 g/mol. Its IUPAC name is methyl N-[(2R,4aR,6S,7S,8S,8aS)-7-azido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2R,4aR,6S,7S,8S,8aS)-7-azido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]carbamate
PubChem CID11291471
Molecular FormulaC16H20N4O6
Molecular Weight364.36 g/mol
Exact Mass364.14
IUPAC Namemethyl N-[(2R,4aR,6S,7S,8S,8aS)-7-azido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]carbamate
SMILESCOC(=O)N[C@H]1[C@H](N=[N+]=[N-])[C@@H](OC)O[C@@H]2CO[C@@H](c3ccccc3)O[C@@H]12
InChIInChI=1S/C16H20N4O6/c1-22-15-12(19-20-17)11(18-16(21)23-2)13-10(25-15)8-24-14(26-13)9-6-4-3-5-7-9/h3-7,10-15H,8H2,1-2H3,(H,18,21)/t10-,11+,12+,13-,14-,15+/m1/s1
InChIKeyXVJVGAGQANFFEQ-FSKVPOERSA-N
XLogP1.88
TPSA124.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.36
LogP ≤ 51.88
H-Bond Donors ≤ 51
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 methyl N-[(2R,4aR,6S,7S,8S,8aS)-7-azido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]carbamate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2R,4aR,6S,7S,8S,8aS)-7-azido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]carbamate?
The IUPAC name of methyl N-[(2R,4aR,6S,7S,8S,8aS)-7-azido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]carbamate (CID 11291471) is methyl N-[(2R,4aR,6S,7S,8S,8aS)-7-azido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]carbamate.
What is the SMILES notation for methyl N-[(2R,4aR,6S,7S,8S,8aS)-7-azido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]carbamate?
The canonical SMILES for methyl N-[(2R,4aR,6S,7S,8S,8aS)-7-azido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]carbamate is COC(=O)N[C@H]1[C@H](N=[N+]=[N-])[C@@H](OC)O[C@@H]2CO[C@@H](c3ccccc3)O[C@@H]12.
What is the InChIKey of methyl N-[(2R,4aR,6S,7S,8S,8aS)-7-azido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]carbamate?
The InChIKey is XVJVGAGQANFFEQ-FSKVPOERSA-N. The full InChI is InChI=1S/C16H20N4O6/c1-22-15-12(19-20-17)11(18-16(21)23-2)13-10(25-15)8-24-14(26-13)9-6-4-3-5-7-9/h3-7,10-15H,8H2,1-2H3,(H,18,21)/t10-,11+,12+,13-,14-,15+/m1/s1.
What are the key properties of methyl N-[(2R,4aR,6S,7S,8S,8aS)-7-azido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]carbamate?
methyl N-[(2R,4aR,6S,7S,8S,8aS)-7-azido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]carbamate has a molecular weight of 364.36 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2R,4aR,6S,7S,8S,8aS)-7-azido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]carbamate is sourced from PubChem (CID 11291471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).