(3aR,4S,6R,6aS)-2,2-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-amine;oxalic acid

C16H29NO8 — CID 71609772

About (3aR,4S,6R,6aS)-2,2-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-amine;oxalic acid

(3aR,4S,6R,6aS)-2,2-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-amine;oxalic acid (PubChem CID 71609772) has the molecular formula C16H29NO8 and a molecular weight of 363.41 g/mol. Its IUPAC name is (3aR,4S,6R,6aS)-2,2-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-amine;oxalic acid.

Molecular Properties

• Compound Name: (3aR,4S,6R,6aS)-2,2-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-amine;oxalic acid
• PubChem CID: 71609772
• Molecular Formula: C16H29NO8
• Molecular Weight: 363.41 g/mol
• Exact Mass: 363.19
• IUPAC Name: (3aR,4S,6R,6aS)-2,2-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-amine;oxalic acid
• SMILES: CC(C)(C)OCCO[C@H]1C[C@@H](N)[C@@H]2OC(C)(C)O[C@@H]21.O=C(O)C(=O)O
• InChI: InChI=1S/C14H27NO4.C2H2O4/c1-13(2,3)17-7-6-16-10-8-9(15)11-12(10)19-14(4,5)18-11;3-1(4)2(5)6/h9-12H,6-8,15H2,1-5H3;(H,3,4)(H,5,6)/t9-,10+,11+,12-;/m1./s1
• InChIKey: UMPQHQKIHPHUPR-LZNCIQFDSA-N
• XLogP: 0.59
• TPSA: 137.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	363.41
LogP ≤ 5	0.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,6R,6aS)-2,2-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-amine;oxalic acid?

The IUPAC name of (3aR,4S,6R,6aS)-2,2-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-amine;oxalic acid (CID 71609772) is (3aR,4S,6R,6aS)-2,2-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-amine;oxalic acid.

What is the SMILES notation for (3aR,4S,6R,6aS)-2,2-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-amine;oxalic acid?

The canonical SMILES for (3aR,4S,6R,6aS)-2,2-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-amine;oxalic acid is CC(C)(C)OCCO[C@H]1C[C@@H](N)[C@@H]2OC(C)(C)O[C@@H]21.O=C(O)C(=O)O.

What is the InChIKey of (3aR,4S,6R,6aS)-2,2-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-amine;oxalic acid?

The InChIKey is UMPQHQKIHPHUPR-LZNCIQFDSA-N. The full InChI is InChI=1S/C14H27NO4.C2H2O4/c1-13(2,3)17-7-6-16-10-8-9(15)11-12(10)19-14(4,5)18-11;3-1(4)2(5)6/h9-12H,6-8,15H2,1-5H3;(H,3,4)(H,5,6)/t9-,10+,11+,12-;/m1./s1.

What are the key properties of (3aR,4S,6R,6aS)-2,2-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-amine;oxalic acid?

(3aR,4S,6R,6aS)-2,2-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-amine;oxalic acid has a molecular weight of 363.41 g/mol, XLogP of 0.59, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,4S,6R,6aS)-2,2-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-amine;oxalic acid is sourced from PubChem (CID 71609772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).