(3aR,4R,5R,6R,6aS)-4-(benzenesulfonylmethyl)-6-ethyl-2,2,5-trimethyl-5-oxido-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-ium

C17H25NO5S — CID 10948244

IUPAC(3aR,4R,5R,6R,6aS)-4-(benzenesulfonylmethyl)-6-ethyl-2,2,5-trimethyl-5-oxido-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-ium
SMILESCC[C@@H]1[C@@H]2OC(C)(C)O[C@@H]2[C@H](CS(=O)(=O)c2ccccc2)[N@+]1(C)[O-]
InChIInChI=1S/C17H25NO5S/c1-5-13-15-16(23-17(2,3)22-15)14(18(13,4)19)11-24(20,21)12-9-7-6-8-10-12/h6-10,13-16H,5,11H2,1-4H3/t13-,14+,15+,16-,18-/m1/s1
InChIKeyYETGTJWQNIDWQZ-QYXWGXCQSA-N
MW355.46 g/mol
LogP2.09
Rot. Bonds4

About (3aR,4R,5R,6R,6aS)-4-(benzenesulfonylmethyl)-6-ethyl-2,2,5-trimethyl-5-oxido-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-ium

(3aR,4R,5R,6R,6aS)-4-(benzenesulfonylmethyl)-6-ethyl-2,2,5-trimethyl-5-oxido-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-ium (PubChem CID 10948244) has the molecular formula C17H25NO5S and a molecular weight of 355.46 g/mol. Its IUPAC name is (3aR,4R,5R,6R,6aS)-4-(benzenesulfonylmethyl)-6-ethyl-2,2,5-trimethyl-5-oxido-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-ium.

Molecular Properties

Compound Name(3aR,4R,5R,6R,6aS)-4-(benzenesulfonylmethyl)-6-ethyl-2,2,5-trimethyl-5-oxido-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-ium
PubChem CID10948244
Molecular FormulaC17H25NO5S
Molecular Weight355.46 g/mol
Exact Mass355.15
IUPAC Name(3aR,4R,5R,6R,6aS)-4-(benzenesulfonylmethyl)-6-ethyl-2,2,5-trimethyl-5-oxido-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-ium
SMILESCC[C@@H]1[C@@H]2OC(C)(C)O[C@@H]2[C@H](CS(=O)(=O)c2ccccc2)[N@+]1(C)[O-]
InChIInChI=1S/C17H25NO5S/c1-5-13-15-16(23-17(2,3)22-15)14(18(13,4)19)11-24(20,21)12-9-7-6-8-10-12/h6-10,13-16H,5,11H2,1-4H3/t13-,14+,15+,16-,18-/m1/s1
InChIKeyYETGTJWQNIDWQZ-QYXWGXCQSA-N
XLogP2.09
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aR,4R,5R,6R,6aS)-4-(benzenesulfonylmethyl)-6-ethyl-2,2,5-trimethyl-5-oxido-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-ium?
The IUPAC name of (3aR,4R,5R,6R,6aS)-4-(benzenesulfonylmethyl)-6-ethyl-2,2,5-trimethyl-5-oxido-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-ium (CID 10948244) is (3aR,4R,5R,6R,6aS)-4-(benzenesulfonylmethyl)-6-ethyl-2,2,5-trimethyl-5-oxido-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-ium.
What is the SMILES notation for (3aR,4R,5R,6R,6aS)-4-(benzenesulfonylmethyl)-6-ethyl-2,2,5-trimethyl-5-oxido-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-ium?
The canonical SMILES for (3aR,4R,5R,6R,6aS)-4-(benzenesulfonylmethyl)-6-ethyl-2,2,5-trimethyl-5-oxido-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-ium is CC[C@@H]1[C@@H]2OC(C)(C)O[C@@H]2[C@H](CS(=O)(=O)c2ccccc2)[N@+]1(C)[O-].
What is the InChIKey of (3aR,4R,5R,6R,6aS)-4-(benzenesulfonylmethyl)-6-ethyl-2,2,5-trimethyl-5-oxido-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-ium?
The InChIKey is YETGTJWQNIDWQZ-QYXWGXCQSA-N. The full InChI is InChI=1S/C17H25NO5S/c1-5-13-15-16(23-17(2,3)22-15)14(18(13,4)19)11-24(20,21)12-9-7-6-8-10-12/h6-10,13-16H,5,11H2,1-4H3/t13-,14+,15+,16-,18-/m1/s1.
What are the key properties of (3aR,4R,5R,6R,6aS)-4-(benzenesulfonylmethyl)-6-ethyl-2,2,5-trimethyl-5-oxido-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-ium?
(3aR,4R,5R,6R,6aS)-4-(benzenesulfonylmethyl)-6-ethyl-2,2,5-trimethyl-5-oxido-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-ium has a molecular weight of 355.46 g/mol, XLogP of 2.09, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,5R,6R,6aS)-4-(benzenesulfonylmethyl)-6-ethyl-2,2,5-trimethyl-5-oxido-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-ium is sourced from PubChem (CID 10948244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).