ethyl 2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-hydroxy-6-methyl-2,3-dihydropyridine-5-carboxylate

C23H29NO7 — CID 135442769

About ethyl 2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-hydroxy-6-methyl-2,3-dihydropyridine-5-carboxylate

ethyl 2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-hydroxy-6-methyl-2,3-dihydropyridine-5-carboxylate (PubChem CID 135442769) has the molecular formula C23H29NO7 and a molecular weight of 431.49 g/mol. Its IUPAC name is ethyl 2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-hydroxy-6-methyl-2,3-dihydropyridine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-hydroxy-6-methyl-2,3-dihydropyridine-5-carboxylate
• PubChem CID: 135442769
• Molecular Formula: C23H29NO7
• Molecular Weight: 431.49 g/mol
• Exact Mass: 431.19
• IUPAC Name: ethyl 2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-hydroxy-6-methyl-2,3-dihydropyridine-5-carboxylate
• SMILES: CCOC(=O)C1=C(O)CC([C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2OCc2ccccc2)N=C1C
• InChI: InChI=1S/C23H29NO7/c1-5-27-21(26)17-13(2)24-15(11-16(17)25)18-19(28-12-14-9-7-6-8-10-14)20-22(29-18)31-23(3,4)30-20/h6-10,15,18-20,22,25H,5,11-12H2,1-4H3/t15?,18-,19+,20-,22-/m1/s1
• InChIKey: OXEOWOCHBVNOAZ-XQZHZQHWSA-N
• XLogP: 3.06
• TPSA: 95.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.49
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-hydroxy-6-methyl-2,3-dihydropyridine-5-carboxylate?

The IUPAC name of ethyl 2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-hydroxy-6-methyl-2,3-dihydropyridine-5-carboxylate (CID 135442769) is ethyl 2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-hydroxy-6-methyl-2,3-dihydropyridine-5-carboxylate.

What is the SMILES notation for ethyl 2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-hydroxy-6-methyl-2,3-dihydropyridine-5-carboxylate?

The canonical SMILES for ethyl 2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-hydroxy-6-methyl-2,3-dihydropyridine-5-carboxylate is CCOC(=O)C1=C(O)CC([C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2OCc2ccccc2)N=C1C.

What is the InChIKey of ethyl 2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-hydroxy-6-methyl-2,3-dihydropyridine-5-carboxylate?

The InChIKey is OXEOWOCHBVNOAZ-XQZHZQHWSA-N. The full InChI is InChI=1S/C23H29NO7/c1-5-27-21(26)17-13(2)24-15(11-16(17)25)18-19(28-12-14-9-7-6-8-10-14)20-22(29-18)31-23(3,4)30-20/h6-10,15,18-20,22,25H,5,11-12H2,1-4H3/t15?,18-,19+,20-,22-/m1/s1.

What are the key properties of ethyl 2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-hydroxy-6-methyl-2,3-dihydropyridine-5-carboxylate?

ethyl 2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-hydroxy-6-methyl-2,3-dihydropyridine-5-carboxylate has a molecular weight of 431.49 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-hydroxy-6-methyl-2,3-dihydropyridine-5-carboxylate is sourced from PubChem (CID 135442769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).