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

C21H25NO7S — CID 11328016

IUPACN-[(2R,4aR,6S,7R,8R,8aS)-8-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-4-methylbenzenesulfonamide
SMILESCO[C@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H](O)[C@H]1NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H25NO7S/c1-13-8-10-15(11-9-13)30(24,25)22-17-18(23)19-16(28-21(17)26-2)12-27-20(29-19)14-6-4-3-5-7-14/h3-11,16-23H,12H2,1-2H3/t16-,17-,18-,19-,20-,21+/m1/s1
InChIKeyZZTHXWIHTGZMLB-UFOPBENGSA-N
MW435.50 g/mol
LogP1.49
Rot. Bonds5

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

N-[(2R,4aR,6S,7R,8R,8aS)-8-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-4-methylbenzenesulfonamide (PubChem CID 11328016) has the molecular formula C21H25NO7S and a molecular weight of 435.50 g/mol. Its IUPAC name is N-[(2R,4aR,6S,7R,8R,8aS)-8-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(2R,4aR,6S,7R,8R,8aS)-8-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-4-methylbenzenesulfonamide
PubChem CID11328016
Molecular FormulaC21H25NO7S
Molecular Weight435.50 g/mol
Exact Mass435.14
IUPAC NameN-[(2R,4aR,6S,7R,8R,8aS)-8-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-4-methylbenzenesulfonamide
SMILESCO[C@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H](O)[C@H]1NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H25NO7S/c1-13-8-10-15(11-9-13)30(24,25)22-17-18(23)19-16(28-21(17)26-2)12-27-20(29-19)14-6-4-3-5-7-14/h3-11,16-23H,12H2,1-2H3/t16-,17-,18-,19-,20-,21+/m1/s1
InChIKeyZZTHXWIHTGZMLB-UFOPBENGSA-N
XLogP1.49
TPSA103.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.50
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,4aR,6S,7R,8R,8aS)-8-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(2R,4aR,6S,7R,8R,8aS)-8-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-4-methylbenzenesulfonamide (CID 11328016) is N-[(2R,4aR,6S,7R,8R,8aS)-8-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(2R,4aR,6S,7R,8R,8aS)-8-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(2R,4aR,6S,7R,8R,8aS)-8-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-4-methylbenzenesulfonamide is CO[C@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H](O)[C@H]1NS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-[(2R,4aR,6S,7R,8R,8aS)-8-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-4-methylbenzenesulfonamide?
The InChIKey is ZZTHXWIHTGZMLB-UFOPBENGSA-N. The full InChI is InChI=1S/C21H25NO7S/c1-13-8-10-15(11-9-13)30(24,25)22-17-18(23)19-16(28-21(17)26-2)12-27-20(29-19)14-6-4-3-5-7-14/h3-11,16-23H,12H2,1-2H3/t16-,17-,18-,19-,20-,21+/m1/s1.
What are the key properties of N-[(2R,4aR,6S,7R,8R,8aS)-8-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-4-methylbenzenesulfonamide?
N-[(2R,4aR,6S,7R,8R,8aS)-8-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-4-methylbenzenesulfonamide has a molecular weight of 435.50 g/mol, XLogP of 1.49, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,4aR,6S,7R,8R,8aS)-8-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 11328016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).