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

C21H37NO7 — CID 118199316

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

tert-butyl (2S,3S,4aR,8S,8aR)-8-(2-hydroxypropan-2-yl)-2,3-dimethoxy-2,3-dimethylspiro[4a,5,8,8a-tetrahydro-[1,4]dioxino[2,3-c]pyridine-7,1'-cyclopropane]-6-carboxylate (PubChem CID 118199316) has the molecular formula C21H37NO7 and a molecular weight of 415.53 g/mol. Its IUPAC name is tert-butyl (2S,3S,4aR,8S,8aR)-8-(2-hydroxypropan-2-yl)-2,3-dimethoxy-2,3-dimethylspiro[4a,5,8,8a-tetrahydro-[1,4]dioxino[2,3-c]pyridine-7,1'-cyclopropane]-6-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S,3S,4aR,8S,8aR)-8-(2-hydroxypropan-2-yl)-2,3-dimethoxy-2,3-dimethylspiro[4a,5,8,8a-tetrahydro-[1,4]dioxino[2,3-c]pyridine-7,1'-cyclopropane]-6-carboxylate
• PubChem CID: 118199316
• Molecular Formula: C21H37NO7
• Molecular Weight: 415.53 g/mol
• Exact Mass: 415.26
• IUPAC Name: tert-butyl (2S,3S,4aR,8S,8aR)-8-(2-hydroxypropan-2-yl)-2,3-dimethoxy-2,3-dimethylspiro[4a,5,8,8a-tetrahydro-[1,4]dioxino[2,3-c]pyridine-7,1'-cyclopropane]-6-carboxylate
• SMILES: CO[C@@]1(C)O[C@H]2[C@@H](CN(C(=O)OC(C)(C)C)C3(CC3)[C@@H]2C(C)(C)O)O[C@]1(C)OC
• InChI: InChI=1S/C21H37NO7/c1-17(2,3)29-16(23)22-12-13-14(15(18(4,5)24)21(22)10-11-21)28-20(7,26-9)19(6,25-8)27-13/h13-15,24H,10-12H2,1-9H3/t13-,14+,15+,19+,20+/m1/s1
• InChIKey: WSRNGMLSSBBPFF-LOHHBASGSA-N
• XLogP: 2.67
• TPSA: 86.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.53
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of tert-butyl (2S,3S,4aR,8S,8aR)-8-(2-hydroxypropan-2-yl)-2,3-dimethoxy-2,3-dimethylspiro[4a,5,8,8a-tetrahydro-[1,4]dioxino[2,3-c]pyridine-7,1'-cyclopropane]-6-carboxylate (CID 118199316) is tert-butyl (2S,3S,4aR,8S,8aR)-8-(2-hydroxypropan-2-yl)-2,3-dimethoxy-2,3-dimethylspiro[4a,5,8,8a-tetrahydro-[1,4]dioxino[2,3-c]pyridine-7,1'-cyclopropane]-6-carboxylate.

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

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

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

The InChIKey is WSRNGMLSSBBPFF-LOHHBASGSA-N. The full InChI is InChI=1S/C21H37NO7/c1-17(2,3)29-16(23)22-12-13-14(15(18(4,5)24)21(22)10-11-21)28-20(7,26-9)19(6,25-8)27-13/h13-15,24H,10-12H2,1-9H3/t13-,14+,15+,19+,20+/m1/s1.

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

tert-butyl (2S,3S,4aR,8S,8aR)-8-(2-hydroxypropan-2-yl)-2,3-dimethoxy-2,3-dimethylspiro[4a,5,8,8a-tetrahydro-[1,4]dioxino[2,3-c]pyridine-7,1'-cyclopropane]-6-carboxylate has a molecular weight of 415.53 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,3S,4aR,8S,8aR)-8-(2-hydroxypropan-2-yl)-2,3-dimethoxy-2,3-dimethylspiro[4a,5,8,8a-tetrahydro-[1,4]dioxino[2,3-c]pyridine-7,1'-cyclopropane]-6-carboxylate is sourced from PubChem (CID 118199316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).