(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

C14H23NO4 — CID 59100021

IUPAC(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
SMILESCCC[C@H]1CC(=O)N2C[C@H]3OC(C)(C)O[C@H]3[C@@H]2[C@H]1O
InChIInChI=1S/C14H23NO4/c1-4-5-8-6-10(16)15-7-9-13(11(15)12(8)17)19-14(2,3)18-9/h8-9,11-13,17H,4-7H2,1-3H3/t8-,9+,11-,12-,13+/m0/s1
InChIKeyOSKSAKDTFWFPNR-YVPHMZQXSA-N
MW269.34 g/mol
LogP0.90
Rot. Bonds2

About (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

(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 (PubChem CID 59100021) has the molecular formula C14H23NO4 and a molecular weight of 269.34 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID59100021
Molecular FormulaC14H23NO4
Molecular Weight269.34 g/mol
Exact Mass269.16
IUPAC Name(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
SMILESCCC[C@H]1CC(=O)N2C[C@H]3OC(C)(C)O[C@H]3[C@@H]2[C@H]1O
InChIInChI=1S/C14H23NO4/c1-4-5-8-6-10(16)15-7-9-13(11(15)12(8)17)19-14(2,3)18-9/h8-9,11-13,17H,4-7H2,1-3H3/t8-,9+,11-,12-,13+/m0/s1
InChIKeyOSKSAKDTFWFPNR-YVPHMZQXSA-N
XLogP0.90
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCC[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,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?
The InChIKey is OSKSAKDTFWFPNR-YVPHMZQXSA-N. The full InChI is InChI=1S/C14H23NO4/c1-4-5-8-6-10(16)15-7-9-13(11(15)12(8)17)19-14(2,3)18-9/h8-9,11-13,17H,4-7H2,1-3H3/t8-,9+,11-,12-,13+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 269.34 g/mol, XLogP of 0.90, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 59100021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).