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

C14H17NO8 — CID 101080976

IUPAC(2S,4aR,6S,7R,8R,8aR)-6-methoxy-2-(4-nitrophenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
SMILESCO[C@H]1O[C@@H]2CO[C@H](c3ccc([N+](=O)[O-])cc3)O[C@@H]2[C@H](O)[C@H]1O
InChIInChI=1S/C14H17NO8/c1-20-14-11(17)10(16)12-9(22-14)6-21-13(23-12)7-2-4-8(5-3-7)15(18)19/h2-5,9-14,16-17H,6H2,1H3/t9-,10-,11-,12+,13+,14+/m1/s1
InChIKeyQDGVVAPLJLTAKK-TVQXOTEMSA-N
MW327.29 g/mol
LogP0.10
Rot. Bonds3

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

(2S,4aR,6S,7R,8R,8aR)-6-methoxy-2-(4-nitrophenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol (PubChem CID 101080976) has the molecular formula C14H17NO8 and a molecular weight of 327.29 g/mol. Its IUPAC name is (2S,4aR,6S,7R,8R,8aR)-6-methoxy-2-(4-nitrophenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol.

Molecular Properties

Compound Name(2S,4aR,6S,7R,8R,8aR)-6-methoxy-2-(4-nitrophenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
PubChem CID101080976
Molecular FormulaC14H17NO8
Molecular Weight327.29 g/mol
Exact Mass327.10
IUPAC Name(2S,4aR,6S,7R,8R,8aR)-6-methoxy-2-(4-nitrophenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
SMILESCO[C@H]1O[C@@H]2CO[C@H](c3ccc([N+](=O)[O-])cc3)O[C@@H]2[C@H](O)[C@H]1O
InChIInChI=1S/C14H17NO8/c1-20-14-11(17)10(16)12-9(22-14)6-21-13(23-12)7-2-4-8(5-3-7)15(18)19/h2-5,9-14,16-17H,6H2,1H3/t9-,10-,11-,12+,13+,14+/m1/s1
InChIKeyQDGVVAPLJLTAKK-TVQXOTEMSA-N
XLogP0.10
TPSA120.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.29
LogP ≤ 50.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2R,4aR,6S,7S,8R,8aS)-6-methoxy-2-(4-nitrophenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 11056504
(4aR,6S,7R,8S,8aR)-7-methoxy-2-(4-nitrophenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6,8-diol
CID 139367029
[(4aR,6S,7R,8S,8aS)-8-hydroxy-6-methoxy-2-(4-nitrophenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
CID 132532524
(2R,4aS,6R,7S,8S,8aR)-6-(4-nitrophenoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 125463250
[(4aR,6S,7R,8S,8aR)-7-acetyloxy-6-methoxy-2-(4-nitrophenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate
CID 102574234
(2R,4aR,6R,7S,8S,8aS)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 906007
(2S,4aR,6R,7R,8R,8aS)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 86316912
(2R,4aR,6S,7S,8S,8aS)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 10468969
(2R,4aR,6S,7R,8R,8aS)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 643246
4-[(6R,7R,8R)-7,8-dihydroxy-6-methoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-2-yl]benzaldehyde
CID 102174408
(4aR,6S,7R,8R,8aS)-8-methoxy-6-(4-nitrophenoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 10453780
(4aR,6S,7R,8R,8aR)-2-(3,4-dihydroxyphenyl)-6-methoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 22844555

Frequently Asked Questions

What is the IUPAC name of (2S,4aR,6S,7R,8R,8aR)-6-methoxy-2-(4-nitrophenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol?
The IUPAC name of (2S,4aR,6S,7R,8R,8aR)-6-methoxy-2-(4-nitrophenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol (CID 101080976) is (2S,4aR,6S,7R,8R,8aR)-6-methoxy-2-(4-nitrophenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol.
What is the SMILES notation for (2S,4aR,6S,7R,8R,8aR)-6-methoxy-2-(4-nitrophenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol?
The canonical SMILES for (2S,4aR,6S,7R,8R,8aR)-6-methoxy-2-(4-nitrophenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol is CO[C@H]1O[C@@H]2CO[C@H](c3ccc([N+](=O)[O-])cc3)O[C@@H]2[C@H](O)[C@H]1O.
What is the InChIKey of (2S,4aR,6S,7R,8R,8aR)-6-methoxy-2-(4-nitrophenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol?
The InChIKey is QDGVVAPLJLTAKK-TVQXOTEMSA-N. The full InChI is InChI=1S/C14H17NO8/c1-20-14-11(17)10(16)12-9(22-14)6-21-13(23-12)7-2-4-8(5-3-7)15(18)19/h2-5,9-14,16-17H,6H2,1H3/t9-,10-,11-,12+,13+,14+/m1/s1.
What are the key properties of (2S,4aR,6S,7R,8R,8aR)-6-methoxy-2-(4-nitrophenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol?
(2S,4aR,6S,7R,8R,8aR)-6-methoxy-2-(4-nitrophenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol has a molecular weight of 327.29 g/mol, XLogP of 0.10, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aR,6S,7R,8R,8aR)-6-methoxy-2-(4-nitrophenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol is sourced from PubChem (CID 101080976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).