(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

C15H25NO4 — CID 59100049

IUPAC(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
SMILESCCCC[C@H]1CC(=O)N2C[C@H]3OC(C)(C)O[C@H]3[C@H]2[C@@H]1O
InChIInChI=1S/C15H25NO4/c1-4-5-6-9-7-11(17)16-8-10-14(12(16)13(9)18)20-15(2,3)19-10/h9-10,12-14,18H,4-8H2,1-3H3/t9-,10+,12+,13+,14+/m0/s1
InChIKeyZIIIJVRLZOELNC-NRFQWKTPSA-N
MW283.37 g/mol
LogP1.29
Rot. Bonds3

About (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

(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 (PubChem CID 59100049) has the molecular formula C15H25NO4 and a molecular weight of 283.37 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID59100049
Molecular FormulaC15H25NO4
Molecular Weight283.37 g/mol
Exact Mass283.18
IUPAC Name(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
SMILESCCCC[C@H]1CC(=O)N2C[C@H]3OC(C)(C)O[C@H]3[C@H]2[C@@H]1O
InChIInChI=1S/C15H25NO4/c1-4-5-6-9-7-11(17)16-8-10-14(12(16)13(9)18)20-15(2,3)19-10/h9-10,12-14,18H,4-8H2,1-3H3/t9-,10+,12+,13+,14+/m0/s1
InChIKeyZIIIJVRLZOELNC-NRFQWKTPSA-N
XLogP1.29
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCC[C@H]1CC(=O)N2C[C@H]3OC(C)(C)O[C@H]3[C@H]2[C@@H]1O.
What is the InChIKey of (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?
The InChIKey is ZIIIJVRLZOELNC-NRFQWKTPSA-N. The full InChI is InChI=1S/C15H25NO4/c1-4-5-6-9-7-11(17)16-8-10-14(12(16)13(9)18)20-15(2,3)19-10/h9-10,12-14,18H,4-8H2,1-3H3/t9-,10+,12+,13+,14+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 283.37 g/mol, XLogP of 1.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 59100049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).