(3aR,4S,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4,5-dicarbaldehyde

C9H13NO4 — CID 59303273

IUPAC(3aR,4S,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4,5-dicarbaldehyde
SMILESCC1(C)O[C@H]2[C@H](CN(C=O)[C@@H]2C=O)O1
InChIInChI=1S/C9H13NO4/c1-9(2)13-7-3-10(5-12)6(4-11)8(7)14-9/h4-8H,3H2,1-2H3/t6-,7+,8-/m1/s1
InChIKeyMCYXJFWEOXZAJZ-GJMOJQLCSA-N
MW199.21 g/mol
LogP-0.45
Rot. Bonds2

About (3aR,4S,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4,5-dicarbaldehyde

(3aR,4S,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4,5-dicarbaldehyde (PubChem CID 59303273) has the molecular formula C9H13NO4 and a molecular weight of 199.21 g/mol. Its IUPAC name is (3aR,4S,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4,5-dicarbaldehyde.

Molecular Properties

Compound Name(3aR,4S,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4,5-dicarbaldehyde
PubChem CID59303273
Molecular FormulaC9H13NO4
Molecular Weight199.21 g/mol
Exact Mass199.08
IUPAC Name(3aR,4S,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4,5-dicarbaldehyde
SMILESCC1(C)O[C@H]2[C@H](CN(C=O)[C@@H]2C=O)O1
InChIInChI=1S/C9H13NO4/c1-9(2)13-7-3-10(5-12)6(4-11)8(7)14-9/h4-8H,3H2,1-2H3/t6-,7+,8-/m1/s1
InChIKeyMCYXJFWEOXZAJZ-GJMOJQLCSA-N
XLogP-0.45
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 5-0.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3aR,4S,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4,5-dicarbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4,5-dicarbaldehyde?
The IUPAC name of (3aR,4S,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4,5-dicarbaldehyde (CID 59303273) is (3aR,4S,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4,5-dicarbaldehyde.
What is the SMILES notation for (3aR,4S,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4,5-dicarbaldehyde?
The canonical SMILES for (3aR,4S,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4,5-dicarbaldehyde is CC1(C)O[C@H]2[C@H](CN(C=O)[C@@H]2C=O)O1.
What is the InChIKey of (3aR,4S,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4,5-dicarbaldehyde?
The InChIKey is MCYXJFWEOXZAJZ-GJMOJQLCSA-N. The full InChI is InChI=1S/C9H13NO4/c1-9(2)13-7-3-10(5-12)6(4-11)8(7)14-9/h4-8H,3H2,1-2H3/t6-,7+,8-/m1/s1.
What are the key properties of (3aR,4S,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4,5-dicarbaldehyde?
(3aR,4S,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4,5-dicarbaldehyde has a molecular weight of 199.21 g/mol, XLogP of -0.45, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4,5-dicarbaldehyde is sourced from PubChem (CID 59303273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).