(3aR,9R,9aR,9bS)-2,2-dimethyl-9-tritiooxy-4,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-6-one

C11H17NO4 — CID 59100016

IUPAC(3aR,9R,9aR,9bS)-2,2-dimethyl-9-tritiooxy-4,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-6-one
SMILES[3H]O[C@@H]1CCC(=O)N2C[C@H]3OC(C)(C)O[C@H]3[C@@H]12
InChIInChI=1S/C11H17NO4/c1-11(2)15-7-5-12-8(14)4-3-6(13)9(12)10(7)16-11/h6-7,9-10,13H,3-5H2,1-2H3/t6-,7-,9-,10-/m1/s1/i13T
InChIKeyNGTBXJRLBRIVQS-WXKGSERWSA-N
MW229.27 g/mol
LogP-0.13
Rot. Bonds1

About (3aR,9R,9aR,9bS)-2,2-dimethyl-9-tritiooxy-4,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-6-one

(3aR,9R,9aR,9bS)-2,2-dimethyl-9-tritiooxy-4,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-6-one (PubChem CID 59100016) has the molecular formula C11H17NO4 and a molecular weight of 229.27 g/mol. Its IUPAC name is (3aR,9R,9aR,9bS)-2,2-dimethyl-9-tritiooxy-4,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-6-one.

Molecular Properties

Compound Name(3aR,9R,9aR,9bS)-2,2-dimethyl-9-tritiooxy-4,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-6-one
PubChem CID59100016
Molecular FormulaC11H17NO4
Molecular Weight229.27 g/mol
Exact Mass229.12
IUPAC Name(3aR,9R,9aR,9bS)-2,2-dimethyl-9-tritiooxy-4,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-6-one
SMILES[3H]O[C@@H]1CCC(=O)N2C[C@H]3OC(C)(C)O[C@H]3[C@@H]12
InChIInChI=1S/C11H17NO4/c1-11(2)15-7-5-12-8(14)4-3-6(13)9(12)10(7)16-11/h6-7,9-10,13H,3-5H2,1-2H3/t6-,7-,9-,10-/m1/s1/i13T
InChIKeyNGTBXJRLBRIVQS-WXKGSERWSA-N
XLogP-0.13
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.27
LogP ≤ 5-0.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aR,9R,9aR,9bS)-2,2-dimethyl-9-tritiooxy-4,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-6-one with MolForge

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Related Compounds

(4aR,5S,5aS,9aS)-5-hydroxy-3,3-dimethyl-4a,5,5a,6,7,9a-hexahydro-1H-[1,3]dioxino[4,5-b]pyrrolizin-8-one
CID 72196803
(4aS,5R,5aS,9aR)-5-hydroxy-3,3-dimethyl-4a,5,5a,6,7,9a-hexahydro-1H-[1,3]dioxino[4,5-b]pyrrolizin-8-one
CID 72196810
(3aS,8R,8aR,9R,9aR)-8-hydroxy-9-(methoxymethoxy)-2,2-dimethyl-4,7,8,8a,9,9a-hexahydro-3aH-[1,3]dioxolo[4,5-f]indolizin-6-one
CID 10062581
(3aR,9R,9aR,9bS)-9-hydroxy-2,2-dimethyl-4,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-6-one
CID 10443729
(3aR,4R,9R,9aR,9bS)-9-hydroxy-4-(hydroxymethyl)spiro[4,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizine-2,1'-cyclohexane]-6-one
CID 13006436
(3aR,7S,9R,9aR,9bS)-7-ethyl-9-hydroxy-2,2-dimethyl-4,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-6-one
CID 12080724
(3aR,7R,9R,9aR,9bS)-7-ethyl-9-hydroxy-2,2-dimethyl-4,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-6-one
CID 12080726
[(1S,2R,8R,8aR)-1,2-diacetyloxy-1-ethoxy-5-oxo-2,3,6,7,8,8a-hexahydroindolizin-8-yl] acetate
CID 57251984
(8R,9R,9aR,9bS)-8-butyl-9-hydroxy-2,2-dimethyl-4,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-6-one
CID 59100010
(3aR,8S,9R,9aR,9bS)-9-hydroxy-2,2-dimethyl-8-propyl-4,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-6-one
CID 59100018
(3aR,8S,9S,9aS,9bS)-9-hydroxy-2,2-dimethyl-8-propyl-4,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-6-one
CID 59100021
(3aR,8S,9R,9aR,9bS)-8-butyl-9-hydroxy-2,2-dimethyl-4,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-6-one
CID 59100049

Frequently Asked Questions

What is the IUPAC name of (3aR,9R,9aR,9bS)-2,2-dimethyl-9-tritiooxy-4,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-6-one?
The IUPAC name of (3aR,9R,9aR,9bS)-2,2-dimethyl-9-tritiooxy-4,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-6-one (CID 59100016) is (3aR,9R,9aR,9bS)-2,2-dimethyl-9-tritiooxy-4,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-6-one.
What is the SMILES notation for (3aR,9R,9aR,9bS)-2,2-dimethyl-9-tritiooxy-4,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-6-one?
The canonical SMILES for (3aR,9R,9aR,9bS)-2,2-dimethyl-9-tritiooxy-4,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-6-one is [3H]O[C@@H]1CCC(=O)N2C[C@H]3OC(C)(C)O[C@H]3[C@@H]12.
What is the InChIKey of (3aR,9R,9aR,9bS)-2,2-dimethyl-9-tritiooxy-4,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-6-one?
The InChIKey is NGTBXJRLBRIVQS-WXKGSERWSA-N. The full InChI is InChI=1S/C11H17NO4/c1-11(2)15-7-5-12-8(14)4-3-6(13)9(12)10(7)16-11/h6-7,9-10,13H,3-5H2,1-2H3/t6-,7-,9-,10-/m1/s1/i13T.
What are the key properties of (3aR,9R,9aR,9bS)-2,2-dimethyl-9-tritiooxy-4,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-6-one?
(3aR,9R,9aR,9bS)-2,2-dimethyl-9-tritiooxy-4,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-6-one has a molecular weight of 229.27 g/mol, XLogP of -0.13, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,9R,9aR,9bS)-2,2-dimethyl-9-tritiooxy-4,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-6-one is sourced from PubChem (CID 59100016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).