(4aR,6R,7R,8R,8aS)-7-amino-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-olate

C13H16NO5- — CID 59409574

IUPAC(4aR,6R,7R,8R,8aS)-7-amino-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-olate
SMILESN[C@@H]1[C@@H](O)[C@@H]2OC(c3ccccc3)OC[C@H]2O[C@H]1[O-]
InChIInChI=1S/C13H16NO5/c14-9-10(15)11-8(18-12(9)16)6-17-13(19-11)7-4-2-1-3-5-7/h1-5,8-13,15H,6,14H2/q-1/t8-,9-,10-,11-,12-,13?/m1/s1
InChIKeyDLHFJDSVJAWDEK-FDUWWSHESA-N
MW266.27 g/mol
LogP-1.13
Rot. Bonds1

About (4aR,6R,7R,8R,8aS)-7-amino-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-olate

(4aR,6R,7R,8R,8aS)-7-amino-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-olate (PubChem CID 59409574) has the molecular formula C13H16NO5- and a molecular weight of 266.27 g/mol. Its IUPAC name is (4aR,6R,7R,8R,8aS)-7-amino-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-olate.

Molecular Properties

Compound Name(4aR,6R,7R,8R,8aS)-7-amino-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-olate
PubChem CID59409574
Molecular FormulaC13H16NO5-
Molecular Weight266.27 g/mol
Exact Mass266.10
IUPAC Name(4aR,6R,7R,8R,8aS)-7-amino-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-olate
SMILESN[C@@H]1[C@@H](O)[C@@H]2OC(c3ccccc3)OC[C@H]2O[C@H]1[O-]
InChIInChI=1S/C13H16NO5/c14-9-10(15)11-8(18-12(9)16)6-17-13(19-11)7-4-2-1-3-5-7/h1-5,8-13,15H,6,14H2/q-1/t8-,9-,10-,11-,12-,13?/m1/s1
InChIKeyDLHFJDSVJAWDEK-FDUWWSHESA-N
XLogP-1.13
TPSA97.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.27
LogP ≤ 5-1.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (4aR,6R,7R,8R,8aS)-7-amino-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-olate with MolForge

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Related Compounds

(2S,4aR,6R,7S,8R,8aR)-7-amino-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 124762101
(2R,4aR,6S,7R,8S,8aS)-7-amino-6-ethylsulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 165343362
(7S,8R)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6,7,8-triol
CID 44514113
7-amino-6-azido-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 59773142
(8aS)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 45050715
(2S,4aR,7S,8R,8aS)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 97267898
(2S,4aS,6R,7S,8S,8aR)-8-amino-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 97042179
8-amino-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxamide
CID 167154170
(2S,4aR,7R,8R,8aR)-6-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 11414442
(4aR,6S,7R,8R,8aS)-7-amino-6-(4-methoxyphenoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 11992234
(3S,6R,7S)-4-methyl-9-phenyl-2,8,10-trioxa-4-azatricyclo[5.4.0.03,5]undecan-6-ol
CID 126591222
(1R,2R,4R,7S,9R,12R)-4,12-diphenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,7]tridecane
CID 15481441

Frequently Asked Questions

What is the IUPAC name of (4aR,6R,7R,8R,8aS)-7-amino-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-olate?
The IUPAC name of (4aR,6R,7R,8R,8aS)-7-amino-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-olate (CID 59409574) is (4aR,6R,7R,8R,8aS)-7-amino-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-olate.
What is the SMILES notation for (4aR,6R,7R,8R,8aS)-7-amino-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-olate?
The canonical SMILES for (4aR,6R,7R,8R,8aS)-7-amino-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-olate is N[C@@H]1[C@@H](O)[C@@H]2OC(c3ccccc3)OC[C@H]2O[C@H]1[O-].
What is the InChIKey of (4aR,6R,7R,8R,8aS)-7-amino-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-olate?
The InChIKey is DLHFJDSVJAWDEK-FDUWWSHESA-N. The full InChI is InChI=1S/C13H16NO5/c14-9-10(15)11-8(18-12(9)16)6-17-13(19-11)7-4-2-1-3-5-7/h1-5,8-13,15H,6,14H2/q-1/t8-,9-,10-,11-,12-,13?/m1/s1.
What are the key properties of (4aR,6R,7R,8R,8aS)-7-amino-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-olate?
(4aR,6R,7R,8R,8aS)-7-amino-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-olate has a molecular weight of 266.27 g/mol, XLogP of -1.13, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6R,7R,8R,8aS)-7-amino-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-olate is sourced from PubChem (CID 59409574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).