[(2R,4aR,6S,7R,8R,8aR)-6-methoxy-7-[(4-methylphenyl)sulfonylamino]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy-hydroxy-methyl-phenylphosphanium

C28H33NO8PS+ — CID 164668488

IUPAC[(2R,4aR,6S,7R,8R,8aR)-6-methoxy-7-[(4-methylphenyl)sulfonylamino]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy-hydroxy-methyl-phenylphosphanium
SMILESCO[C@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H](O[P+](C)(O)c2ccccc2)[C@H]1NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C28H33NO8PS/c1-19-14-16-22(17-15-19)39(31,32)29-24-26(37-38(3,30)21-12-8-5-9-13-21)25-23(35-28(24)33-2)18-34-27(36-25)20-10-6-4-7-11-20/h4-17,23-30H,18H2,1-3H3/q+1/t23-,24-,25-,26-,27-,28+,38?/m1/s1
InChIKeyQPAOBHOSCMBLTO-HSXVJUKWSA-N
MW574.61 g/mol
LogP3.31
Rot. Bonds8

About [(2R,4aR,6S,7R,8R,8aR)-6-methoxy-7-[(4-methylphenyl)sulfonylamino]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy-hydroxy-methyl-phenylphosphanium

[(2R,4aR,6S,7R,8R,8aR)-6-methoxy-7-[(4-methylphenyl)sulfonylamino]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy-hydroxy-methyl-phenylphosphanium (PubChem CID 164668488) has the molecular formula C28H33NO8PS+ and a molecular weight of 574.61 g/mol. Its IUPAC name is [(2R,4aR,6S,7R,8R,8aR)-6-methoxy-7-[(4-methylphenyl)sulfonylamino]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy-hydroxy-methyl-phenylphosphanium.

Molecular Properties

Compound Name[(2R,4aR,6S,7R,8R,8aR)-6-methoxy-7-[(4-methylphenyl)sulfonylamino]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy-hydroxy-methyl-phenylphosphanium
PubChem CID164668488
Molecular FormulaC28H33NO8PS+
Molecular Weight574.61 g/mol
Exact Mass574.17
IUPAC Name[(2R,4aR,6S,7R,8R,8aR)-6-methoxy-7-[(4-methylphenyl)sulfonylamino]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy-hydroxy-methyl-phenylphosphanium
SMILESCO[C@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H](O[P+](C)(O)c2ccccc2)[C@H]1NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C28H33NO8PS/c1-19-14-16-22(17-15-19)39(31,32)29-24-26(37-38(3,30)21-12-8-5-9-13-21)25-23(35-28(24)33-2)18-34-27(36-25)20-10-6-4-7-11-20/h4-17,23-30H,18H2,1-3H3/q+1/t23-,24-,25-,26-,27-,28+,38?/m1/s1
InChIKeyQPAOBHOSCMBLTO-HSXVJUKWSA-N
XLogP3.31
TPSA112.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.61
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [(2R,4aR,6S,7R,8R,8aR)-6-methoxy-7-[(4-methylphenyl)sulfonylamino]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy-hydroxy-methyl-phenylphosphanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,4aR,6S,7R,8R,8aR)-6-methoxy-7-[(4-methylphenyl)sulfonylamino]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy-hydroxy-methyl-phenylphosphanium?
The IUPAC name of [(2R,4aR,6S,7R,8R,8aR)-6-methoxy-7-[(4-methylphenyl)sulfonylamino]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy-hydroxy-methyl-phenylphosphanium (CID 164668488) is [(2R,4aR,6S,7R,8R,8aR)-6-methoxy-7-[(4-methylphenyl)sulfonylamino]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy-hydroxy-methyl-phenylphosphanium.
What is the SMILES notation for [(2R,4aR,6S,7R,8R,8aR)-6-methoxy-7-[(4-methylphenyl)sulfonylamino]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy-hydroxy-methyl-phenylphosphanium?
The canonical SMILES for [(2R,4aR,6S,7R,8R,8aR)-6-methoxy-7-[(4-methylphenyl)sulfonylamino]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy-hydroxy-methyl-phenylphosphanium is CO[C@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H](O[P+](C)(O)c2ccccc2)[C@H]1NS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [(2R,4aR,6S,7R,8R,8aR)-6-methoxy-7-[(4-methylphenyl)sulfonylamino]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy-hydroxy-methyl-phenylphosphanium?
The InChIKey is QPAOBHOSCMBLTO-HSXVJUKWSA-N. The full InChI is InChI=1S/C28H33NO8PS/c1-19-14-16-22(17-15-19)39(31,32)29-24-26(37-38(3,30)21-12-8-5-9-13-21)25-23(35-28(24)33-2)18-34-27(36-25)20-10-6-4-7-11-20/h4-17,23-30H,18H2,1-3H3/q+1/t23-,24-,25-,26-,27-,28+,38?/m1/s1.
What are the key properties of [(2R,4aR,6S,7R,8R,8aR)-6-methoxy-7-[(4-methylphenyl)sulfonylamino]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy-hydroxy-methyl-phenylphosphanium?
[(2R,4aR,6S,7R,8R,8aR)-6-methoxy-7-[(4-methylphenyl)sulfonylamino]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy-hydroxy-methyl-phenylphosphanium has a molecular weight of 574.61 g/mol, XLogP of 3.31, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4aR,6S,7R,8R,8aR)-6-methoxy-7-[(4-methylphenyl)sulfonylamino]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy-hydroxy-methyl-phenylphosphanium is sourced from PubChem (CID 164668488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).