(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

C13H21NO6 — CID 10062581

IUPAC(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
SMILESCOCO[C@H]1[C@@H]2OC(C)(C)O[C@H]2CN2C(=O)C[C@@H](O)[C@H]12
InChIInChI=1S/C13H21NO6/c1-13(2)19-8-5-14-9(16)4-7(15)10(14)12(11(8)20-13)18-6-17-3/h7-8,10-12,15H,4-6H2,1-3H3/t7-,8+,10-,11-,12-/m1/s1
InChIKeyDQDDJKRAYMTUSN-NSQYCNMKSA-N
MW287.31 g/mol
LogP-0.53
Rot. Bonds3

About (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

(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 (PubChem CID 10062581) has the molecular formula C13H21NO6 and a molecular weight of 287.31 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID10062581
Molecular FormulaC13H21NO6
Molecular Weight287.31 g/mol
Exact Mass287.14
IUPAC Name(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
SMILESCOCO[C@H]1[C@@H]2OC(C)(C)O[C@H]2CN2C(=O)C[C@@H](O)[C@H]12
InChIInChI=1S/C13H21NO6/c1-13(2)19-8-5-14-9(16)4-7(15)10(14)12(11(8)20-13)18-6-17-3/h7-8,10-12,15H,4-6H2,1-3H3/t7-,8+,10-,11-,12-/m1/s1
InChIKeyDQDDJKRAYMTUSN-NSQYCNMKSA-N
XLogP-0.53
TPSA77.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 5-0.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COCO[C@H]1[C@@H]2OC(C)(C)O[C@H]2CN2C(=O)C[C@@H](O)[C@H]12.
What is the InChIKey of (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?
The InChIKey is DQDDJKRAYMTUSN-NSQYCNMKSA-N. The full InChI is InChI=1S/C13H21NO6/c1-13(2)19-8-5-14-9(16)4-7(15)10(14)12(11(8)20-13)18-6-17-3/h7-8,10-12,15H,4-6H2,1-3H3/t7-,8+,10-,11-,12-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 287.31 g/mol, XLogP of -0.53, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 10062581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).