(1S,2S,3R,4R)-3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C15H19NO6 — CID 100741908

About (1S,2S,3R,4R)-3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid

(1S,2S,3R,4R)-3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 100741908) has the molecular formula C15H19NO6 and a molecular weight of 309.32 g/mol. Its IUPAC name is (1S,2S,3R,4R)-3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (1S,2S,3R,4R)-3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
• PubChem CID: 100741908
• Molecular Formula: C15H19NO6
• Molecular Weight: 309.32 g/mol
• Exact Mass: 309.12
• IUPAC Name: (1S,2S,3R,4R)-3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
• SMILES: O=C(O)[C@H]1[C@@H](C(=O)N2CCC3(CC2)OCCO3)[C@H]2C=C[C@@H]1O2
• InChI: InChI=1S/C15H19NO6/c17-13(11-9-1-2-10(22-9)12(11)14(18)19)16-5-3-15(4-6-16)20-7-8-21-15/h1-2,9-12H,3-8H2,(H,18,19)/t9-,10+,11+,12-/m1/s1
• InChIKey: OVXSTZJSRAFVMV-NOOOWODRSA-N
• XLogP: 0.01
• TPSA: 85.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	309.32
LogP ≤ 5	0.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,4R)-3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?

The IUPAC name of (1S,2S,3R,4R)-3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 100741908) is (1S,2S,3R,4R)-3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

What is the SMILES notation for (1S,2S,3R,4R)-3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?

The canonical SMILES for (1S,2S,3R,4R)-3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is O=C(O)[C@H]1[C@@H](C(=O)N2CCC3(CC2)OCCO3)[C@H]2C=C[C@@H]1O2.

What is the InChIKey of (1S,2S,3R,4R)-3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?

The InChIKey is OVXSTZJSRAFVMV-NOOOWODRSA-N. The full InChI is InChI=1S/C15H19NO6/c17-13(11-9-1-2-10(22-9)12(11)14(18)19)16-5-3-15(4-6-16)20-7-8-21-15/h1-2,9-12H,3-8H2,(H,18,19)/t9-,10+,11+,12-/m1/s1.

What are the key properties of (1S,2S,3R,4R)-3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?

(1S,2S,3R,4R)-3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 309.32 g/mol, XLogP of 0.01, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,3R,4R)-3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 100741908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).