(3aS,9aS,9bR)-2,2-dimethyl-4,7,9a,9b-tetrahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-6-one

C11H15NO3 — CID 101113678

IUPAC(3aS,9aS,9bR)-2,2-dimethyl-4,7,9a,9b-tetrahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-6-one
SMILESCC1(C)O[C@H]2[C@H](CN3C(=O)CC=C[C@@H]23)O1
InChIInChI=1S/C11H15NO3/c1-11(2)14-8-6-12-7(10(8)15-11)4-3-5-9(12)13/h3-4,7-8,10H,5-6H2,1-2H3/t7-,8-,10+/m0/s1
InChIKeySKWANCUVZHUHIT-OYNCUSHFSA-N
MW209.24 g/mol
LogP0.68
Rot. Bonds

About (3aS,9aS,9bR)-2,2-dimethyl-4,7,9a,9b-tetrahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-6-one

(3aS,9aS,9bR)-2,2-dimethyl-4,7,9a,9b-tetrahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-6-one (PubChem CID 101113678) has the molecular formula C11H15NO3 and a molecular weight of 209.24 g/mol. Its IUPAC name is (3aS,9aS,9bR)-2,2-dimethyl-4,7,9a,9b-tetrahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-6-one.

Molecular Properties

Compound Name(3aS,9aS,9bR)-2,2-dimethyl-4,7,9a,9b-tetrahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-6-one
PubChem CID101113678
Molecular FormulaC11H15NO3
Molecular Weight209.24 g/mol
Exact Mass209.11
IUPAC Name(3aS,9aS,9bR)-2,2-dimethyl-4,7,9a,9b-tetrahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-6-one
SMILESCC1(C)O[C@H]2[C@H](CN3C(=O)CC=C[C@@H]23)O1
InChIInChI=1S/C11H15NO3/c1-11(2)14-8-6-12-7(10(8)15-11)4-3-5-9(12)13/h3-4,7-8,10H,5-6H2,1-2H3/t7-,8-,10+/m0/s1
InChIKeySKWANCUVZHUHIT-OYNCUSHFSA-N
XLogP0.68
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.24
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,9aS,9bR)-2,2-dimethyl-4,7,9a,9b-tetrahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-6-one?
The IUPAC name of (3aS,9aS,9bR)-2,2-dimethyl-4,7,9a,9b-tetrahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-6-one (CID 101113678) is (3aS,9aS,9bR)-2,2-dimethyl-4,7,9a,9b-tetrahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-6-one.
What is the SMILES notation for (3aS,9aS,9bR)-2,2-dimethyl-4,7,9a,9b-tetrahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-6-one?
The canonical SMILES for (3aS,9aS,9bR)-2,2-dimethyl-4,7,9a,9b-tetrahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-6-one is CC1(C)O[C@H]2[C@H](CN3C(=O)CC=C[C@@H]23)O1.
What is the InChIKey of (3aS,9aS,9bR)-2,2-dimethyl-4,7,9a,9b-tetrahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-6-one?
The InChIKey is SKWANCUVZHUHIT-OYNCUSHFSA-N. The full InChI is InChI=1S/C11H15NO3/c1-11(2)14-8-6-12-7(10(8)15-11)4-3-5-9(12)13/h3-4,7-8,10H,5-6H2,1-2H3/t7-,8-,10+/m0/s1.
What are the key properties of (3aS,9aS,9bR)-2,2-dimethyl-4,7,9a,9b-tetrahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-6-one?
(3aS,9aS,9bR)-2,2-dimethyl-4,7,9a,9b-tetrahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-6-one has a molecular weight of 209.24 g/mol, XLogP of 0.68, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,9aS,9bR)-2,2-dimethyl-4,7,9a,9b-tetrahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-6-one is sourced from PubChem (CID 101113678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).