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

C22H27NO5S — CID 11122595

IUPAC(3aR,4R,5R,6R,6aS)-4-(benzenesulfonylmethyl)-6-benzyl-2,2,5-trimethyl-5-oxido-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-ium
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@H](CS(=O)(=O)c1ccccc1)[N@+](C)([O-])[C@@H]2Cc1ccccc1
InChIInChI=1S/C22H27NO5S/c1-22(2)27-20-18(14-16-10-6-4-7-11-16)23(3,24)19(21(20)28-22)15-29(25,26)17-12-8-5-9-13-17/h4-13,18-21H,14-15H2,1-3H3/t18-,19+,20+,21-,23-/m1/s1
InChIKeyMHUFKWGFNBORNA-DLBZZEGUSA-N
MW417.53 g/mol
LogP2.92
Rot. Bonds5

About (3aR,4R,5R,6R,6aS)-4-(benzenesulfonylmethyl)-6-benzyl-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-benzyl-2,2,5-trimethyl-5-oxido-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-ium (PubChem CID 11122595) has the molecular formula C22H27NO5S and a molecular weight of 417.53 g/mol. Its IUPAC name is (3aR,4R,5R,6R,6aS)-4-(benzenesulfonylmethyl)-6-benzyl-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-benzyl-2,2,5-trimethyl-5-oxido-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-ium
PubChem CID11122595
Molecular FormulaC22H27NO5S
Molecular Weight417.53 g/mol
Exact Mass417.16
IUPAC Name(3aR,4R,5R,6R,6aS)-4-(benzenesulfonylmethyl)-6-benzyl-2,2,5-trimethyl-5-oxido-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-ium
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@H](CS(=O)(=O)c1ccccc1)[N@+](C)([O-])[C@@H]2Cc1ccccc1
InChIInChI=1S/C22H27NO5S/c1-22(2)27-20-18(14-16-10-6-4-7-11-16)23(3,24)19(21(20)28-22)15-29(25,26)17-12-8-5-9-13-17/h4-13,18-21H,14-15H2,1-3H3/t18-,19+,20+,21-,23-/m1/s1
InChIKeyMHUFKWGFNBORNA-DLBZZEGUSA-N
XLogP2.92
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 52.92
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-benzyl-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-benzyl-2,2,5-trimethyl-5-oxido-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-ium (CID 11122595) is (3aR,4R,5R,6R,6aS)-4-(benzenesulfonylmethyl)-6-benzyl-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-benzyl-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-benzyl-2,2,5-trimethyl-5-oxido-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-ium is CC1(C)O[C@@H]2[C@H](O1)[C@H](CS(=O)(=O)c1ccccc1)[N@+](C)([O-])[C@@H]2Cc1ccccc1.
What is the InChIKey of (3aR,4R,5R,6R,6aS)-4-(benzenesulfonylmethyl)-6-benzyl-2,2,5-trimethyl-5-oxido-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-ium?
The InChIKey is MHUFKWGFNBORNA-DLBZZEGUSA-N. The full InChI is InChI=1S/C22H27NO5S/c1-22(2)27-20-18(14-16-10-6-4-7-11-16)23(3,24)19(21(20)28-22)15-29(25,26)17-12-8-5-9-13-17/h4-13,18-21H,14-15H2,1-3H3/t18-,19+,20+,21-,23-/m1/s1.
What are the key properties of (3aR,4R,5R,6R,6aS)-4-(benzenesulfonylmethyl)-6-benzyl-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-benzyl-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 417.53 g/mol, XLogP of 2.92, 5 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-benzyl-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 11122595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).