(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

C14H17NO8 — CID 139367029

IUPAC(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
SMILESCO[C@@H]1[C@@H](O)[C@H]2OC(c3ccc([N+](=O)[O-])cc3)OC[C@H]2O[C@@H]1O
InChIInChI=1S/C14H17NO8/c1-20-12-10(16)11-9(22-13(12)17)6-21-14(23-11)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
InChIKeyDRBHJDHNXWVLLV-FFQWBXKWSA-N
MW327.29 g/mol
LogP0.10
Rot. Bonds3

About (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

(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 (PubChem CID 139367029) has the molecular formula C14H17NO8 and a molecular weight of 327.29 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID139367029
Molecular FormulaC14H17NO8
Molecular Weight327.29 g/mol
Exact Mass327.10
IUPAC Name(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
SMILESCO[C@@H]1[C@@H](O)[C@H]2OC(c3ccc([N+](=O)[O-])cc3)OC[C@H]2O[C@@H]1O
InChIInChI=1S/C14H17NO8/c1-20-12-10(16)11-9(22-13(12)17)6-21-14(23-11)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
InChIKeyDRBHJDHNXWVLLV-FFQWBXKWSA-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'}

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
(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,6R,7R,8S,8aR)-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6,8-diol
CID 67603919
[(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
(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,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
(4aR,6S,7R,8R,8aS)-6-(4-methylphenyl)sulfanyl-2-(4-nitrophenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 102479637
(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
(2S,4aS,6R,8S,8aS)-6-(4-nitrophenoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 125463265
(6S,8aR)-6-methoxy-7-[(4-nitrophenyl)methoxy]-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 134864765
(4aS,7S,8S,8aR)-2-(5-nitrofuran-2-yl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6,7,8-triol
CID 70120654
(4aR,6R,7R,8R,8aS)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 131865673

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CO[C@@H]1[C@@H](O)[C@H]2OC(c3ccc([N+](=O)[O-])cc3)OC[C@H]2O[C@@H]1O.
What is the InChIKey of (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?
The InChIKey is DRBHJDHNXWVLLV-FFQWBXKWSA-N. The full InChI is InChI=1S/C14H17NO8/c1-20-12-10(16)11-9(22-13(12)17)6-21-14(23-11)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 (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?
(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 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 (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 is sourced from PubChem (CID 139367029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).