(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

C20H21NO7S — CID 102479637

IUPAC(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
SMILESCc1ccc(S[C@@H]2O[C@@H]3COC(c4ccc([N+](=O)[O-])cc4)O[C@H]3[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C20H21NO7S/c1-11-2-8-14(9-3-11)29-20-17(23)16(22)18-15(27-20)10-26-19(28-18)12-4-6-13(7-5-12)21(24)25/h2-9,15-20,22-23H,10H2,1H3/t15-,16-,17-,18-,19?,20+/m1/s1
InChIKeyKVVNGYHTILFKFH-NPKOBNKKSA-N
MW419.46 g/mol
LogP2.56
Rot. Bonds4

About (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

(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 (PubChem CID 102479637) has the molecular formula C20H21NO7S and a molecular weight of 419.46 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID102479637
Molecular FormulaC20H21NO7S
Molecular Weight419.46 g/mol
Exact Mass419.10
IUPAC Name(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
SMILESCc1ccc(S[C@@H]2O[C@@H]3COC(c4ccc([N+](=O)[O-])cc4)O[C@H]3[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C20H21NO7S/c1-11-2-8-14(9-3-11)29-20-17(23)16(22)18-15(27-20)10-26-19(28-18)12-4-6-13(7-5-12)21(24)25/h2-9,15-20,22-23H,10H2,1H3/t15-,16-,17-,18-,19?,20+/m1/s1
InChIKeyKVVNGYHTILFKFH-NPKOBNKKSA-N
XLogP2.56
TPSA111.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 52.56
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,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 with MolForge

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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
(6S,8S)-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 118679945
(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
(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
6-(4-methylphenyl)sulfanyl-2-[methyl(phosphanyl)phosphanyl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 58429856
(6S,8R,8aS)-8-methyl-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 70671187
(6R,8R,8aR)-8-methyl-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 130187925
N-[(2S,4aR,6S,7R,8R,8aS)-8-hydroxy-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 11924200
[(2R,4aR,6R,7S,8S,8aR)-7-acetyloxy-6-(4-methylphenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate
CID 71653974
[(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ccc(S[C@@H]2O[C@@H]3COC(c4ccc([N+](=O)[O-])cc4)O[C@H]3[C@H](O)[C@H]2O)cc1.
What is the InChIKey of (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?
The InChIKey is KVVNGYHTILFKFH-NPKOBNKKSA-N. The full InChI is InChI=1S/C20H21NO7S/c1-11-2-8-14(9-3-11)29-20-17(23)16(22)18-15(27-20)10-26-19(28-18)12-4-6-13(7-5-12)21(24)25/h2-9,15-20,22-23H,10H2,1H3/t15-,16-,17-,18-,19?,20+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 419.46 g/mol, XLogP of 2.56, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 102479637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).