[(3aR,5S,6R,6aR)-5-[(1R)-1-dimethoxyphosphoryl-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate

C18H32NO10P — CID 11826528

About [(3aR,5S,6R,6aR)-5-[(1R)-1-dimethoxyphosphoryl-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate

[(3aR,5S,6R,6aR)-5-[(1R)-1-dimethoxyphosphoryl-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate (PubChem CID 11826528) has the molecular formula C18H32NO10P and a molecular weight of 453.43 g/mol. Its IUPAC name is [(3aR,5S,6R,6aR)-5-[(1R)-1-dimethoxyphosphoryl-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate.

Molecular Properties

• Compound Name: [(3aR,5S,6R,6aR)-5-[(1R)-1-dimethoxyphosphoryl-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate
• PubChem CID: 11826528
• Molecular Formula: C18H32NO10P
• Molecular Weight: 453.43 g/mol
• Exact Mass: 453.18
• IUPAC Name: [(3aR,5S,6R,6aR)-5-[(1R)-1-dimethoxyphosphoryl-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate
• SMILES: COP(=O)(OC)[C@H](CNC(=O)OC(C)(C)C)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC(C)=O
• InChI: InChI=1S/C18H32NO10P/c1-10(20)25-13-12(26-15-14(13)27-18(5,6)28-15)11(30(22,23-7)24-8)9-19-16(21)29-17(2,3)4/h11-15H,9H2,1-8H3,(H,19,21)/t11-,12-,13+,14-,15-/m1/s1
• InChIKey: SMFAHNPSYIYTPT-UXXRCYHCSA-N
• XLogP: 2.17
• TPSA: 127.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.43
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(3aR,5S,6R,6aR)-5-[(1R)-1-dimethoxyphosphoryl-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate (CID 11826528) is [(3aR,5S,6R,6aR)-5-[(1R)-1-dimethoxyphosphoryl-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate.

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

The canonical SMILES for [(3aR,5S,6R,6aR)-5-[(1R)-1-dimethoxyphosphoryl-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate is COP(=O)(OC)[C@H](CNC(=O)OC(C)(C)C)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC(C)=O.

What is the InChIKey of [(3aR,5S,6R,6aR)-5-[(1R)-1-dimethoxyphosphoryl-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate?

The InChIKey is SMFAHNPSYIYTPT-UXXRCYHCSA-N. The full InChI is InChI=1S/C18H32NO10P/c1-10(20)25-13-12(26-15-14(13)27-18(5,6)28-15)11(30(22,23-7)24-8)9-19-16(21)29-17(2,3)4/h11-15H,9H2,1-8H3,(H,19,21)/t11-,12-,13+,14-,15-/m1/s1.

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

[(3aR,5S,6R,6aR)-5-[(1R)-1-dimethoxyphosphoryl-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate has a molecular weight of 453.43 g/mol, XLogP of 2.17, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aR,5S,6R,6aR)-5-[(1R)-1-dimethoxyphosphoryl-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate is sourced from PubChem (CID 11826528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).