ethyl (3S)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(dimethylamino)propanoate

C21H31NO6 — CID 10992876

About ethyl (3S)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(dimethylamino)propanoate

ethyl (3S)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(dimethylamino)propanoate (PubChem CID 10992876) has the molecular formula C21H31NO6 and a molecular weight of 393.48 g/mol. Its IUPAC name is ethyl (3S)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(dimethylamino)propanoate.

Molecular Properties

• Compound Name: ethyl (3S)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(dimethylamino)propanoate
• PubChem CID: 10992876
• Molecular Formula: C21H31NO6
• Molecular Weight: 393.48 g/mol
• Exact Mass: 393.22
• IUPAC Name: ethyl (3S)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(dimethylamino)propanoate
• SMILES: CCOC(=O)C[C@@H]([C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OCc1ccccc1)N(C)C
• InChI: InChI=1S/C21H31NO6/c1-6-24-16(23)12-15(22(4)5)17-18(25-13-14-10-8-7-9-11-14)19-20(26-17)28-21(2,3)27-19/h7-11,15,17-20H,6,12-13H2,1-5H3/t15-,17+,18-,19+,20+/m0/s1
• InChIKey: AVWLVLCIPVVYPT-ABHMUUKNSA-N
• XLogP: 2.33
• TPSA: 66.46 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	393.48
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of ethyl (3S)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(dimethylamino)propanoate (CID 10992876) is ethyl (3S)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(dimethylamino)propanoate.

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

The canonical SMILES for ethyl (3S)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(dimethylamino)propanoate is CCOC(=O)C[C@@H]([C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OCc1ccccc1)N(C)C.

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

The InChIKey is AVWLVLCIPVVYPT-ABHMUUKNSA-N. The full InChI is InChI=1S/C21H31NO6/c1-6-24-16(23)12-15(22(4)5)17-18(25-13-14-10-8-7-9-11-14)19-20(26-17)28-21(2,3)27-19/h7-11,15,17-20H,6,12-13H2,1-5H3/t15-,17+,18-,19+,20+/m0/s1.

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

ethyl (3S)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(dimethylamino)propanoate has a molecular weight of 393.48 g/mol, XLogP of 2.33, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3S)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(dimethylamino)propanoate is sourced from PubChem (CID 10992876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).