[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 6-(2-methylprop-2-enoylamino)hexanoate

C22H35NO8 — CID 102085887

About [(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 6-(2-methylprop-2-enoylamino)hexanoate

[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 6-(2-methylprop-2-enoylamino)hexanoate (PubChem CID 102085887) has the molecular formula C22H35NO8 and a molecular weight of 441.52 g/mol. Its IUPAC name is [(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 6-(2-methylprop-2-enoylamino)hexanoate.

Molecular Properties

• Compound Name: [(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 6-(2-methylprop-2-enoylamino)hexanoate
• PubChem CID: 102085887
• Molecular Formula: C22H35NO8
• Molecular Weight: 441.52 g/mol
• Exact Mass: 441.24
• IUPAC Name: [(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 6-(2-methylprop-2-enoylamino)hexanoate
• SMILES: C=C(C)C(=O)NCCCCCC(=O)O[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1[C@H]1COC(C)(C)O1
• InChI: InChI=1S/C22H35NO8/c1-13(2)19(25)23-11-9-7-8-10-15(24)27-17-16(14-12-26-21(3,4)29-14)28-20-18(17)30-22(5,6)31-20/h14,16-18,20H,1,7-12H2,2-6H3,(H,23,25)/t14-,16-,17+,18-,20-/m1/s1
• InChIKey: HRPYMWXJWLIWCT-UVNCQSPWSA-N
• XLogP: 2.18
• TPSA: 101.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.52
LogP ≤ 5	2.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 6-(2-methylprop-2-enoylamino)hexanoate?

The IUPAC name of [(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 6-(2-methylprop-2-enoylamino)hexanoate (CID 102085887) is [(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 6-(2-methylprop-2-enoylamino)hexanoate.

What is the SMILES notation for [(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 6-(2-methylprop-2-enoylamino)hexanoate?

The canonical SMILES for [(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 6-(2-methylprop-2-enoylamino)hexanoate is C=C(C)C(=O)NCCCCCC(=O)O[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1[C@H]1COC(C)(C)O1.

What is the InChIKey of [(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 6-(2-methylprop-2-enoylamino)hexanoate?

The InChIKey is HRPYMWXJWLIWCT-UVNCQSPWSA-N. The full InChI is InChI=1S/C22H35NO8/c1-13(2)19(25)23-11-9-7-8-10-15(24)27-17-16(14-12-26-21(3,4)29-14)28-20-18(17)30-22(5,6)31-20/h14,16-18,20H,1,7-12H2,2-6H3,(H,23,25)/t14-,16-,17+,18-,20-/m1/s1.

What are the key properties of [(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 6-(2-methylprop-2-enoylamino)hexanoate?

[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 6-(2-methylprop-2-enoylamino)hexanoate has a molecular weight of 441.52 g/mol, XLogP of 2.18, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 6-(2-methylprop-2-enoylamino)hexanoate is sourced from PubChem (CID 102085887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).