(3aS,5S,7aS)-5-(methoxymethyl)-1-(3-methylphenyl)sulfonyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole

C16H23NO4S — CID 97460535

IUPAC(3aS,5S,7aS)-5-(methoxymethyl)-1-(3-methylphenyl)sulfonyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
SMILESCOC[C@@H]1CC[C@H]2[C@H](CCN2S(=O)(=O)c2cccc(C)c2)O1
InChIInChI=1S/C16H23NO4S/c1-12-4-3-5-14(10-12)22(18,19)17-9-8-16-15(17)7-6-13(21-16)11-20-2/h3-5,10,13,15-16H,6-9,11H2,1-2H3/t13-,15-,16-/m0/s1
InChIKeyXTIFHORHUQTYHW-BPUTZDHNSA-N
MW325.43 g/mol
LogP1.95
Rot. Bonds4

About (3aS,5S,7aS)-5-(methoxymethyl)-1-(3-methylphenyl)sulfonyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole

(3aS,5S,7aS)-5-(methoxymethyl)-1-(3-methylphenyl)sulfonyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole (PubChem CID 97460535) has the molecular formula C16H23NO4S and a molecular weight of 325.43 g/mol. Its IUPAC name is (3aS,5S,7aS)-5-(methoxymethyl)-1-(3-methylphenyl)sulfonyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole.

Molecular Properties

Compound Name(3aS,5S,7aS)-5-(methoxymethyl)-1-(3-methylphenyl)sulfonyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
PubChem CID97460535
Molecular FormulaC16H23NO4S
Molecular Weight325.43 g/mol
Exact Mass325.13
IUPAC Name(3aS,5S,7aS)-5-(methoxymethyl)-1-(3-methylphenyl)sulfonyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
SMILESCOC[C@@H]1CC[C@H]2[C@H](CCN2S(=O)(=O)c2cccc(C)c2)O1
InChIInChI=1S/C16H23NO4S/c1-12-4-3-5-14(10-12)22(18,19)17-9-8-16-15(17)7-6-13(21-16)11-20-2/h3-5,10,13,15-16H,6-9,11H2,1-2H3/t13-,15-,16-/m0/s1
InChIKeyXTIFHORHUQTYHW-BPUTZDHNSA-N
XLogP1.95
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3aS,5S,7aS)-5-(methoxymethyl)-1-(3-methylphenyl)sulfonyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,5S,7aS)-5-(methoxymethyl)-1-(3-methylphenyl)sulfonyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The IUPAC name of (3aS,5S,7aS)-5-(methoxymethyl)-1-(3-methylphenyl)sulfonyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole (CID 97460535) is (3aS,5S,7aS)-5-(methoxymethyl)-1-(3-methylphenyl)sulfonyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole.
What is the SMILES notation for (3aS,5S,7aS)-5-(methoxymethyl)-1-(3-methylphenyl)sulfonyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The canonical SMILES for (3aS,5S,7aS)-5-(methoxymethyl)-1-(3-methylphenyl)sulfonyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole is COC[C@@H]1CC[C@H]2[C@H](CCN2S(=O)(=O)c2cccc(C)c2)O1.
What is the InChIKey of (3aS,5S,7aS)-5-(methoxymethyl)-1-(3-methylphenyl)sulfonyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The InChIKey is XTIFHORHUQTYHW-BPUTZDHNSA-N. The full InChI is InChI=1S/C16H23NO4S/c1-12-4-3-5-14(10-12)22(18,19)17-9-8-16-15(17)7-6-13(21-16)11-20-2/h3-5,10,13,15-16H,6-9,11H2,1-2H3/t13-,15-,16-/m0/s1.
What are the key properties of (3aS,5S,7aS)-5-(methoxymethyl)-1-(3-methylphenyl)sulfonyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
(3aS,5S,7aS)-5-(methoxymethyl)-1-(3-methylphenyl)sulfonyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole has a molecular weight of 325.43 g/mol, XLogP of 1.95, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5S,7aS)-5-(methoxymethyl)-1-(3-methylphenyl)sulfonyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole is sourced from PubChem (CID 97460535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).