(3aR,8aS,9aR)-2,2-dimethyl-6,8a,9,9a-tetrahydro-3aH-[1,3]dioxolo[4,5-f]indolizin-4-one

C11H15NO3 — CID 10375801

IUPAC(3aR,8aS,9aR)-2,2-dimethyl-6,8a,9,9a-tetrahydro-3aH-[1,3]dioxolo[4,5-f]indolizin-4-one
SMILESCC1(C)O[C@@H]2C[C@H]3C=CCN3C(=O)[C@@H]2O1
InChIInChI=1S/C11H15NO3/c1-11(2)14-8-6-7-4-3-5-12(7)10(13)9(8)15-11/h3-4,7-9H,5-6H2,1-2H3/t7-,8-,9-/m1/s1
InChIKeyHHGKALZFGGFNPX-IWSPIJDZSA-N
MW209.24 g/mol
LogP0.68
Rot. Bonds

About (3aR,8aS,9aR)-2,2-dimethyl-6,8a,9,9a-tetrahydro-3aH-[1,3]dioxolo[4,5-f]indolizin-4-one

(3aR,8aS,9aR)-2,2-dimethyl-6,8a,9,9a-tetrahydro-3aH-[1,3]dioxolo[4,5-f]indolizin-4-one (PubChem CID 10375801) has the molecular formula C11H15NO3 and a molecular weight of 209.24 g/mol. Its IUPAC name is (3aR,8aS,9aR)-2,2-dimethyl-6,8a,9,9a-tetrahydro-3aH-[1,3]dioxolo[4,5-f]indolizin-4-one.

Molecular Properties

Compound Name(3aR,8aS,9aR)-2,2-dimethyl-6,8a,9,9a-tetrahydro-3aH-[1,3]dioxolo[4,5-f]indolizin-4-one
PubChem CID10375801
Molecular FormulaC11H15NO3
Molecular Weight209.24 g/mol
Exact Mass209.11
IUPAC Name(3aR,8aS,9aR)-2,2-dimethyl-6,8a,9,9a-tetrahydro-3aH-[1,3]dioxolo[4,5-f]indolizin-4-one
SMILESCC1(C)O[C@@H]2C[C@H]3C=CCN3C(=O)[C@@H]2O1
InChIInChI=1S/C11H15NO3/c1-11(2)14-8-6-7-4-3-5-12(7)10(13)9(8)15-11/h3-4,7-9H,5-6H2,1-2H3/t7-,8-,9-/m1/s1
InChIKeyHHGKALZFGGFNPX-IWSPIJDZSA-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'}

Analyze (3aR,8aS,9aR)-2,2-dimethyl-6,8a,9,9a-tetrahydro-3aH-[1,3]dioxolo[4,5-f]indolizin-4-one with MolForge

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Related Compounds

(6aS)-2,2-dimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one
CID 143329157
(3aR,6aR)-5-[4-[(3aR,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-5-yl]hexan-2-yl]-2,2-dimethyl-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-one
CID 169044726
5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-one
CID 45157469
(3aR,8aR)-2,2-dimethyl-4,8a-dihydro-3aH-[1,3]dioxolo[4,5-c]oxepin-8-one
CID 11469474
2,2,6,6-tetramethyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-one
CID 76653251
(1S,10S,14S,23S)-12,12,25,25-tetramethyl-3,8,11,13,16,21,24,26-octaoxatricyclo[21.3.0.010,14]hexacosane-4,7,17,20-tetrone
CID 101078667
2,2,6-trimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-one
CID 59119757
(3S,9aR)-3-methyl-3,6,9,9a-tetrahydroquinolizin-4-one
CID 122205838
2,2,5-trimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole
CID 20627088
(3aS,6Z,8S,9aR)-8-hydroxy-2,2-dimethyl-4,8,9,9a-tetrahydro-3aH-cycloocta[d][1,3]dioxol-5-one
CID 101414101
(2R,6S)-4,4-dimethyl-3,5-dioxa-8,10-diazatricyclo[6.3.0.02,6]undeca-1(11),9-diene
CID 10631217
2-[(3aS,5S,7aS)-7-bromo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]acetonitrile
CID 53465879

Frequently Asked Questions

What is the IUPAC name of (3aR,8aS,9aR)-2,2-dimethyl-6,8a,9,9a-tetrahydro-3aH-[1,3]dioxolo[4,5-f]indolizin-4-one?
The IUPAC name of (3aR,8aS,9aR)-2,2-dimethyl-6,8a,9,9a-tetrahydro-3aH-[1,3]dioxolo[4,5-f]indolizin-4-one (CID 10375801) is (3aR,8aS,9aR)-2,2-dimethyl-6,8a,9,9a-tetrahydro-3aH-[1,3]dioxolo[4,5-f]indolizin-4-one.
What is the SMILES notation for (3aR,8aS,9aR)-2,2-dimethyl-6,8a,9,9a-tetrahydro-3aH-[1,3]dioxolo[4,5-f]indolizin-4-one?
The canonical SMILES for (3aR,8aS,9aR)-2,2-dimethyl-6,8a,9,9a-tetrahydro-3aH-[1,3]dioxolo[4,5-f]indolizin-4-one is CC1(C)O[C@@H]2C[C@H]3C=CCN3C(=O)[C@@H]2O1.
What is the InChIKey of (3aR,8aS,9aR)-2,2-dimethyl-6,8a,9,9a-tetrahydro-3aH-[1,3]dioxolo[4,5-f]indolizin-4-one?
The InChIKey is HHGKALZFGGFNPX-IWSPIJDZSA-N. The full InChI is InChI=1S/C11H15NO3/c1-11(2)14-8-6-7-4-3-5-12(7)10(13)9(8)15-11/h3-4,7-9H,5-6H2,1-2H3/t7-,8-,9-/m1/s1.
What are the key properties of (3aR,8aS,9aR)-2,2-dimethyl-6,8a,9,9a-tetrahydro-3aH-[1,3]dioxolo[4,5-f]indolizin-4-one?
(3aR,8aS,9aR)-2,2-dimethyl-6,8a,9,9a-tetrahydro-3aH-[1,3]dioxolo[4,5-f]indolizin-4-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 (3aR,8aS,9aR)-2,2-dimethyl-6,8a,9,9a-tetrahydro-3aH-[1,3]dioxolo[4,5-f]indolizin-4-one is sourced from PubChem (CID 10375801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).