(3aS,5S,7aS)-5-(ethoxymethyl)-1-(1-methylimidazol-4-yl)sulfonyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole

C14H23N3O4S — CID 97387021

IUPAC(3aS,5S,7aS)-5-(ethoxymethyl)-1-(1-methylimidazol-4-yl)sulfonyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
SMILESCCOC[C@@H]1CC[C@H]2[C@H](CCN2S(=O)(=O)c2cn(C)cn2)O1
InChIInChI=1S/C14H23N3O4S/c1-3-20-9-11-4-5-12-13(21-11)6-7-17(12)22(18,19)14-8-16(2)10-15-14/h8,10-13H,3-7,9H2,1-2H3/t11-,12-,13-/m0/s1
InChIKeyDJVRSYIRYRQQSC-AVGNSLFASA-N
MW329.42 g/mol
LogP0.77
Rot. Bonds5

About (3aS,5S,7aS)-5-(ethoxymethyl)-1-(1-methylimidazol-4-yl)sulfonyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole

(3aS,5S,7aS)-5-(ethoxymethyl)-1-(1-methylimidazol-4-yl)sulfonyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole (PubChem CID 97387021) has the molecular formula C14H23N3O4S and a molecular weight of 329.42 g/mol. Its IUPAC name is (3aS,5S,7aS)-5-(ethoxymethyl)-1-(1-methylimidazol-4-yl)sulfonyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole.

Molecular Properties

Compound Name(3aS,5S,7aS)-5-(ethoxymethyl)-1-(1-methylimidazol-4-yl)sulfonyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
PubChem CID97387021
Molecular FormulaC14H23N3O4S
Molecular Weight329.42 g/mol
Exact Mass329.14
IUPAC Name(3aS,5S,7aS)-5-(ethoxymethyl)-1-(1-methylimidazol-4-yl)sulfonyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
SMILESCCOC[C@@H]1CC[C@H]2[C@H](CCN2S(=O)(=O)c2cn(C)cn2)O1
InChIInChI=1S/C14H23N3O4S/c1-3-20-9-11-4-5-12-13(21-11)6-7-17(12)22(18,19)14-8-16(2)10-15-14/h8,10-13H,3-7,9H2,1-2H3/t11-,12-,13-/m0/s1
InChIKeyDJVRSYIRYRQQSC-AVGNSLFASA-N
XLogP0.77
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3aS,5S,7aS)-5-(ethoxymethyl)-1-(1-methylimidazol-4-yl)sulfonyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole with MolForge

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Related Compounds

(3aS,5S,7aS)-1-(benzenesulfonyl)-5-(ethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 97362682
methyl 2-[(3S,6aR,8R,10aR)-3-hydroxy-1-(1-methylimidazol-4-yl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]acetate
CID 54657551
1-(1-methylimidazol-4-yl)sulfonyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine
CID 71997276
(3aS,5R,7aS)-1-(benzenesulfonyl)-5-(methoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 97461111
4-(2-ethoxyethoxy)-1-(1-methylimidazol-4-yl)sulfonylpiperidine
CID 91907796
(3aR,5S,7aR)-1-(4-fluorophenyl)sulfonyl-5-(methoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 124789191
ethyl 1-(1-methylimidazol-4-yl)sulfonylpiperidine-2-carboxylate
CID 20958581
(3aS,5R,7aS)-1-ethylsulfonyl-5-(pyridin-3-yloxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 97461230
(3aR,7aR)-1-(1-methylimidazol-4-yl)sulfonyl-4-(2-methylpropyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 97460711
(3R,3aS,6aR)-3-ethoxy-1-(1-methylimidazol-4-yl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole
CID 134689973
[4-methyl-1-(1-methylimidazol-4-yl)sulfonylpiperidin-2-yl]methanamine
CID 103441502
(2S,3R)-1-(1-methylimidazol-4-yl)sulfonyl-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-ol
CID 97470243

Frequently Asked Questions

What is the IUPAC name of (3aS,5S,7aS)-5-(ethoxymethyl)-1-(1-methylimidazol-4-yl)sulfonyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The IUPAC name of (3aS,5S,7aS)-5-(ethoxymethyl)-1-(1-methylimidazol-4-yl)sulfonyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole (CID 97387021) is (3aS,5S,7aS)-5-(ethoxymethyl)-1-(1-methylimidazol-4-yl)sulfonyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole.
What is the SMILES notation for (3aS,5S,7aS)-5-(ethoxymethyl)-1-(1-methylimidazol-4-yl)sulfonyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The canonical SMILES for (3aS,5S,7aS)-5-(ethoxymethyl)-1-(1-methylimidazol-4-yl)sulfonyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole is CCOC[C@@H]1CC[C@H]2[C@H](CCN2S(=O)(=O)c2cn(C)cn2)O1.
What is the InChIKey of (3aS,5S,7aS)-5-(ethoxymethyl)-1-(1-methylimidazol-4-yl)sulfonyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The InChIKey is DJVRSYIRYRQQSC-AVGNSLFASA-N. The full InChI is InChI=1S/C14H23N3O4S/c1-3-20-9-11-4-5-12-13(21-11)6-7-17(12)22(18,19)14-8-16(2)10-15-14/h8,10-13H,3-7,9H2,1-2H3/t11-,12-,13-/m0/s1.
What are the key properties of (3aS,5S,7aS)-5-(ethoxymethyl)-1-(1-methylimidazol-4-yl)sulfonyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
(3aS,5S,7aS)-5-(ethoxymethyl)-1-(1-methylimidazol-4-yl)sulfonyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole has a molecular weight of 329.42 g/mol, XLogP of 0.77, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5S,7aS)-5-(ethoxymethyl)-1-(1-methylimidazol-4-yl)sulfonyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole is sourced from PubChem (CID 97387021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).