(3aS,4R,6aR)-2,2-dimethyl-5-oxido-4-(phenylmethoxymethyl)-4,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-5-ium

C15H19NO4 — CID 134997108

IUPAC(3aS,4R,6aR)-2,2-dimethyl-5-oxido-4-(phenylmethoxymethyl)-4,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-5-ium
SMILESCC1(C)O[C@H]2[C@@H](COCc3ccccc3)[N+]([O-])=C[C@H]2O1
InChIInChI=1S/C15H19NO4/c1-15(2)19-13-8-16(17)12(14(13)20-15)10-18-9-11-6-4-3-5-7-11/h3-8,12-14H,9-10H2,1-2H3/t12-,13-,14+/m1/s1
InChIKeyNICAOIFPIVFEAQ-MCIONIFRSA-N
MW277.32 g/mol
LogP1.69
Rot. Bonds4

About (3aS,4R,6aR)-2,2-dimethyl-5-oxido-4-(phenylmethoxymethyl)-4,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-5-ium

(3aS,4R,6aR)-2,2-dimethyl-5-oxido-4-(phenylmethoxymethyl)-4,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-5-ium (PubChem CID 134997108) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is (3aS,4R,6aR)-2,2-dimethyl-5-oxido-4-(phenylmethoxymethyl)-4,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-5-ium.

Molecular Properties

Compound Name(3aS,4R,6aR)-2,2-dimethyl-5-oxido-4-(phenylmethoxymethyl)-4,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-5-ium
PubChem CID134997108
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Name(3aS,4R,6aR)-2,2-dimethyl-5-oxido-4-(phenylmethoxymethyl)-4,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-5-ium
SMILESCC1(C)O[C@H]2[C@@H](COCc3ccccc3)[N+]([O-])=C[C@H]2O1
InChIInChI=1S/C15H19NO4/c1-15(2)19-13-8-16(17)12(14(13)20-15)10-18-9-11-6-4-3-5-7-11/h3-8,12-14H,9-10H2,1-2H3/t12-,13-,14+/m1/s1
InChIKeyNICAOIFPIVFEAQ-MCIONIFRSA-N
XLogP1.69
TPSA53.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aS,4R,6aR)-2,2-dimethyl-5-oxido-4-(phenylmethoxymethyl)-4,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-5-ium?
The IUPAC name of (3aS,4R,6aR)-2,2-dimethyl-5-oxido-4-(phenylmethoxymethyl)-4,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-5-ium (CID 134997108) is (3aS,4R,6aR)-2,2-dimethyl-5-oxido-4-(phenylmethoxymethyl)-4,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-5-ium.
What is the SMILES notation for (3aS,4R,6aR)-2,2-dimethyl-5-oxido-4-(phenylmethoxymethyl)-4,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-5-ium?
The canonical SMILES for (3aS,4R,6aR)-2,2-dimethyl-5-oxido-4-(phenylmethoxymethyl)-4,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-5-ium is CC1(C)O[C@H]2[C@@H](COCc3ccccc3)[N+]([O-])=C[C@H]2O1.
What is the InChIKey of (3aS,4R,6aR)-2,2-dimethyl-5-oxido-4-(phenylmethoxymethyl)-4,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-5-ium?
The InChIKey is NICAOIFPIVFEAQ-MCIONIFRSA-N. The full InChI is InChI=1S/C15H19NO4/c1-15(2)19-13-8-16(17)12(14(13)20-15)10-18-9-11-6-4-3-5-7-11/h3-8,12-14H,9-10H2,1-2H3/t12-,13-,14+/m1/s1.
What are the key properties of (3aS,4R,6aR)-2,2-dimethyl-5-oxido-4-(phenylmethoxymethyl)-4,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-5-ium?
(3aS,4R,6aR)-2,2-dimethyl-5-oxido-4-(phenylmethoxymethyl)-4,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-5-ium has a molecular weight of 277.32 g/mol, XLogP of 1.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,6aR)-2,2-dimethyl-5-oxido-4-(phenylmethoxymethyl)-4,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-5-ium is sourced from PubChem (CID 134997108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).