tert-butyl 8-(2-hydroxypropan-2-yl)-2-methoxy-2,3-dimethylspiro[4a,5,8,8a-tetrahydro-3H-[1,4]dioxino[2,3-c]pyridine-7,1'-cyclopropane]-6-carboxylate

C20H35NO6 — CID 123990309

About tert-butyl 8-(2-hydroxypropan-2-yl)-2-methoxy-2,3-dimethylspiro[4a,5,8,8a-tetrahydro-3H-[1,4]dioxino[2,3-c]pyridine-7,1'-cyclopropane]-6-carboxylate

tert-butyl 8-(2-hydroxypropan-2-yl)-2-methoxy-2,3-dimethylspiro[4a,5,8,8a-tetrahydro-3H-[1,4]dioxino[2,3-c]pyridine-7,1'-cyclopropane]-6-carboxylate (PubChem CID 123990309) has the molecular formula C20H35NO6 and a molecular weight of 385.50 g/mol. Its IUPAC name is tert-butyl 8-(2-hydroxypropan-2-yl)-2-methoxy-2,3-dimethylspiro[4a,5,8,8a-tetrahydro-3H-[1,4]dioxino[2,3-c]pyridine-7,1'-cyclopropane]-6-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 8-(2-hydroxypropan-2-yl)-2-methoxy-2,3-dimethylspiro[4a,5,8,8a-tetrahydro-3H-[1,4]dioxino[2,3-c]pyridine-7,1'-cyclopropane]-6-carboxylate
• PubChem CID: 123990309
• Molecular Formula: C20H35NO6
• Molecular Weight: 385.50 g/mol
• Exact Mass: 385.25
• IUPAC Name: tert-butyl 8-(2-hydroxypropan-2-yl)-2-methoxy-2,3-dimethylspiro[4a,5,8,8a-tetrahydro-3H-[1,4]dioxino[2,3-c]pyridine-7,1'-cyclopropane]-6-carboxylate
• SMILES: COC1(C)OC2C(CN(C(=O)OC(C)(C)C)C3(CC3)C2C(C)(C)O)OC1C
• InChI: InChI=1S/C20H35NO6/c1-12-19(7,24-8)26-14-13(25-12)11-21(16(22)27-17(2,3)4)20(9-10-20)15(14)18(5,6)23/h12-15,23H,9-11H2,1-8H3
• InChIKey: VMYPFSHIQHPJIU-UHFFFAOYSA-N
• XLogP: 2.69
• TPSA: 77.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	385.50
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-(2-hydroxypropan-2-yl)-2-methoxy-2,3-dimethylspiro[4a,5,8,8a-tetrahydro-3H-[1,4]dioxino[2,3-c]pyridine-7,1'-cyclopropane]-6-carboxylate?

The IUPAC name of tert-butyl 8-(2-hydroxypropan-2-yl)-2-methoxy-2,3-dimethylspiro[4a,5,8,8a-tetrahydro-3H-[1,4]dioxino[2,3-c]pyridine-7,1'-cyclopropane]-6-carboxylate (CID 123990309) is tert-butyl 8-(2-hydroxypropan-2-yl)-2-methoxy-2,3-dimethylspiro[4a,5,8,8a-tetrahydro-3H-[1,4]dioxino[2,3-c]pyridine-7,1'-cyclopropane]-6-carboxylate.

What is the SMILES notation for tert-butyl 8-(2-hydroxypropan-2-yl)-2-methoxy-2,3-dimethylspiro[4a,5,8,8a-tetrahydro-3H-[1,4]dioxino[2,3-c]pyridine-7,1'-cyclopropane]-6-carboxylate?

The canonical SMILES for tert-butyl 8-(2-hydroxypropan-2-yl)-2-methoxy-2,3-dimethylspiro[4a,5,8,8a-tetrahydro-3H-[1,4]dioxino[2,3-c]pyridine-7,1'-cyclopropane]-6-carboxylate is COC1(C)OC2C(CN(C(=O)OC(C)(C)C)C3(CC3)C2C(C)(C)O)OC1C.

What is the InChIKey of tert-butyl 8-(2-hydroxypropan-2-yl)-2-methoxy-2,3-dimethylspiro[4a,5,8,8a-tetrahydro-3H-[1,4]dioxino[2,3-c]pyridine-7,1'-cyclopropane]-6-carboxylate?

The InChIKey is VMYPFSHIQHPJIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35NO6/c1-12-19(7,24-8)26-14-13(25-12)11-21(16(22)27-17(2,3)4)20(9-10-20)15(14)18(5,6)23/h12-15,23H,9-11H2,1-8H3.

What are the key properties of tert-butyl 8-(2-hydroxypropan-2-yl)-2-methoxy-2,3-dimethylspiro[4a,5,8,8a-tetrahydro-3H-[1,4]dioxino[2,3-c]pyridine-7,1'-cyclopropane]-6-carboxylate?

tert-butyl 8-(2-hydroxypropan-2-yl)-2-methoxy-2,3-dimethylspiro[4a,5,8,8a-tetrahydro-3H-[1,4]dioxino[2,3-c]pyridine-7,1'-cyclopropane]-6-carboxylate has a molecular weight of 385.50 g/mol, XLogP of 2.69, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 8-(2-hydroxypropan-2-yl)-2-methoxy-2,3-dimethylspiro[4a,5,8,8a-tetrahydro-3H-[1,4]dioxino[2,3-c]pyridine-7,1'-cyclopropane]-6-carboxylate is sourced from PubChem (CID 123990309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).