(2R,4aR,5S,7aR)-2-methoxy-7-(4-methylphenyl)sulfonyl-5-phenyl-3,4,4a,5,6,7a-hexahydro-2H-pyrano[2,3-b]pyrrole

C21H25NO4S — CID 101118689

IUPAC(2R,4aR,5S,7aR)-2-methoxy-7-(4-methylphenyl)sulfonyl-5-phenyl-3,4,4a,5,6,7a-hexahydro-2H-pyrano[2,3-b]pyrrole
SMILESCO[C@H]1CC[C@@H]2[C@@H](c3ccccc3)CN(S(=O)(=O)c3ccc(C)cc3)[C@@H]2O1
InChIInChI=1S/C21H25NO4S/c1-15-8-10-17(11-9-15)27(23,24)22-14-19(16-6-4-3-5-7-16)18-12-13-20(25-2)26-21(18)22/h3-11,18-21H,12-14H2,1-2H3/t18-,19-,20-,21-/m1/s1
InChIKeyHQUIKLIUIFZQPX-XRXFAXGQSA-N
MW387.50 g/mol
LogP3.51
Rot. Bonds4

About (2R,4aR,5S,7aR)-2-methoxy-7-(4-methylphenyl)sulfonyl-5-phenyl-3,4,4a,5,6,7a-hexahydro-2H-pyrano[2,3-b]pyrrole

(2R,4aR,5S,7aR)-2-methoxy-7-(4-methylphenyl)sulfonyl-5-phenyl-3,4,4a,5,6,7a-hexahydro-2H-pyrano[2,3-b]pyrrole (PubChem CID 101118689) has the molecular formula C21H25NO4S and a molecular weight of 387.50 g/mol. Its IUPAC name is (2R,4aR,5S,7aR)-2-methoxy-7-(4-methylphenyl)sulfonyl-5-phenyl-3,4,4a,5,6,7a-hexahydro-2H-pyrano[2,3-b]pyrrole.

Molecular Properties

Compound Name(2R,4aR,5S,7aR)-2-methoxy-7-(4-methylphenyl)sulfonyl-5-phenyl-3,4,4a,5,6,7a-hexahydro-2H-pyrano[2,3-b]pyrrole
PubChem CID101118689
Molecular FormulaC21H25NO4S
Molecular Weight387.50 g/mol
Exact Mass387.15
IUPAC Name(2R,4aR,5S,7aR)-2-methoxy-7-(4-methylphenyl)sulfonyl-5-phenyl-3,4,4a,5,6,7a-hexahydro-2H-pyrano[2,3-b]pyrrole
SMILESCO[C@H]1CC[C@@H]2[C@@H](c3ccccc3)CN(S(=O)(=O)c3ccc(C)cc3)[C@@H]2O1
InChIInChI=1S/C21H25NO4S/c1-15-8-10-17(11-9-15)27(23,24)22-14-19(16-6-4-3-5-7-16)18-12-13-20(25-2)26-21(18)22/h3-11,18-21H,12-14H2,1-2H3/t18-,19-,20-,21-/m1/s1
InChIKeyHQUIKLIUIFZQPX-XRXFAXGQSA-N
XLogP3.51
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.50
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2R,4aR,5S,7aR)-2-methoxy-7-(4-methylphenyl)sulfonyl-5-phenyl-3,4,4a,5,6,7a-hexahydro-2H-pyrano[2,3-b]pyrrole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4aR,5S,7aR)-2-methoxy-7-(4-methylphenyl)sulfonyl-5-phenyl-3,4,4a,5,6,7a-hexahydro-2H-pyrano[2,3-b]pyrrole?
The IUPAC name of (2R,4aR,5S,7aR)-2-methoxy-7-(4-methylphenyl)sulfonyl-5-phenyl-3,4,4a,5,6,7a-hexahydro-2H-pyrano[2,3-b]pyrrole (CID 101118689) is (2R,4aR,5S,7aR)-2-methoxy-7-(4-methylphenyl)sulfonyl-5-phenyl-3,4,4a,5,6,7a-hexahydro-2H-pyrano[2,3-b]pyrrole.
What is the SMILES notation for (2R,4aR,5S,7aR)-2-methoxy-7-(4-methylphenyl)sulfonyl-5-phenyl-3,4,4a,5,6,7a-hexahydro-2H-pyrano[2,3-b]pyrrole?
The canonical SMILES for (2R,4aR,5S,7aR)-2-methoxy-7-(4-methylphenyl)sulfonyl-5-phenyl-3,4,4a,5,6,7a-hexahydro-2H-pyrano[2,3-b]pyrrole is CO[C@H]1CC[C@@H]2[C@@H](c3ccccc3)CN(S(=O)(=O)c3ccc(C)cc3)[C@@H]2O1.
What is the InChIKey of (2R,4aR,5S,7aR)-2-methoxy-7-(4-methylphenyl)sulfonyl-5-phenyl-3,4,4a,5,6,7a-hexahydro-2H-pyrano[2,3-b]pyrrole?
The InChIKey is HQUIKLIUIFZQPX-XRXFAXGQSA-N. The full InChI is InChI=1S/C21H25NO4S/c1-15-8-10-17(11-9-15)27(23,24)22-14-19(16-6-4-3-5-7-16)18-12-13-20(25-2)26-21(18)22/h3-11,18-21H,12-14H2,1-2H3/t18-,19-,20-,21-/m1/s1.
What are the key properties of (2R,4aR,5S,7aR)-2-methoxy-7-(4-methylphenyl)sulfonyl-5-phenyl-3,4,4a,5,6,7a-hexahydro-2H-pyrano[2,3-b]pyrrole?
(2R,4aR,5S,7aR)-2-methoxy-7-(4-methylphenyl)sulfonyl-5-phenyl-3,4,4a,5,6,7a-hexahydro-2H-pyrano[2,3-b]pyrrole has a molecular weight of 387.50 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aR,5S,7aR)-2-methoxy-7-(4-methylphenyl)sulfonyl-5-phenyl-3,4,4a,5,6,7a-hexahydro-2H-pyrano[2,3-b]pyrrole is sourced from PubChem (CID 101118689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).