(2R,4aR,6S,7S,8S,8aS)-8-hydroxy-6-methoxy-N,N-dimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-amine oxide

C16H23NO6 — CID 134877367

IUPAC(2R,4aR,6S,7S,8S,8aS)-8-hydroxy-6-methoxy-N,N-dimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-amine oxide
SMILESCO[C@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@@H](O)[C@@H]1[N+](C)(C)[O-]
InChIInChI=1S/C16H23NO6/c1-17(2,19)12-13(18)14-11(22-16(12)20-3)9-21-15(23-14)10-7-5-4-6-8-10/h4-8,11-16,18H,9H2,1-3H3/t11-,12+,13+,14-,15-,16+/m1/s1
InChIKeyOVTYWNJIKHSPRA-JOWFITRBSA-N
MW325.36 g/mol
LogP0.78
Rot. Bonds3

About (2R,4aR,6S,7S,8S,8aS)-8-hydroxy-6-methoxy-N,N-dimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-amine oxide

(2R,4aR,6S,7S,8S,8aS)-8-hydroxy-6-methoxy-N,N-dimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-amine oxide (PubChem CID 134877367) has the molecular formula C16H23NO6 and a molecular weight of 325.36 g/mol. Its IUPAC name is (2R,4aR,6S,7S,8S,8aS)-8-hydroxy-6-methoxy-N,N-dimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-amine oxide.

Molecular Properties

Compound Name(2R,4aR,6S,7S,8S,8aS)-8-hydroxy-6-methoxy-N,N-dimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-amine oxide
PubChem CID134877367
Molecular FormulaC16H23NO6
Molecular Weight325.36 g/mol
Exact Mass325.15
IUPAC Name(2R,4aR,6S,7S,8S,8aS)-8-hydroxy-6-methoxy-N,N-dimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-amine oxide
SMILESCO[C@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@@H](O)[C@@H]1[N+](C)(C)[O-]
InChIInChI=1S/C16H23NO6/c1-17(2,19)12-13(18)14-11(22-16(12)20-3)9-21-15(23-14)10-7-5-4-6-8-10/h4-8,11-16,18H,9H2,1-3H3/t11-,12+,13+,14-,15-,16+/m1/s1
InChIKeyOVTYWNJIKHSPRA-JOWFITRBSA-N
XLogP0.78
TPSA80.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (2R,4aR,6S,7S,8S,8aS)-8-hydroxy-6-methoxy-N,N-dimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-amine oxide with MolForge

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Related Compounds

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Mls002693953
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Frequently Asked Questions

What is the IUPAC name of (2R,4aR,6S,7S,8S,8aS)-8-hydroxy-6-methoxy-N,N-dimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-amine oxide?
The IUPAC name of (2R,4aR,6S,7S,8S,8aS)-8-hydroxy-6-methoxy-N,N-dimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-amine oxide (CID 134877367) is (2R,4aR,6S,7S,8S,8aS)-8-hydroxy-6-methoxy-N,N-dimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-amine oxide.
What is the SMILES notation for (2R,4aR,6S,7S,8S,8aS)-8-hydroxy-6-methoxy-N,N-dimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-amine oxide?
The canonical SMILES for (2R,4aR,6S,7S,8S,8aS)-8-hydroxy-6-methoxy-N,N-dimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-amine oxide is CO[C@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@@H](O)[C@@H]1[N+](C)(C)[O-].
What is the InChIKey of (2R,4aR,6S,7S,8S,8aS)-8-hydroxy-6-methoxy-N,N-dimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-amine oxide?
The InChIKey is OVTYWNJIKHSPRA-JOWFITRBSA-N. The full InChI is InChI=1S/C16H23NO6/c1-17(2,19)12-13(18)14-11(22-16(12)20-3)9-21-15(23-14)10-7-5-4-6-8-10/h4-8,11-16,18H,9H2,1-3H3/t11-,12+,13+,14-,15-,16+/m1/s1.
What are the key properties of (2R,4aR,6S,7S,8S,8aS)-8-hydroxy-6-methoxy-N,N-dimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-amine oxide?
(2R,4aR,6S,7S,8S,8aS)-8-hydroxy-6-methoxy-N,N-dimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-amine oxide has a molecular weight of 325.36 g/mol, XLogP of 0.78, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aR,6S,7S,8S,8aS)-8-hydroxy-6-methoxy-N,N-dimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-amine oxide is sourced from PubChem (CID 134877367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).