2-[[(2R)-4-azido-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)-hydroxymethyl]-6-methyl-3,4-dihydro-2H-pyran-3-yl]amino]ethenone;methyl (2R)-4-azido-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)-hydroxymethyl]-3-(2-oxoethenylamino)-3,4-dihydro-2H-pyran-6-carboxylate

C29H40N8O12 — CID 91146385

About 2-[[(2R)-4-azido-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)-hydroxymethyl]-6-methyl-3,4-dihydro-2H-pyran-3-yl]amino]ethenone;methyl (2R)-4-azido-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)-hydroxymethyl]-3-(2-oxoethenylamino)-3,4-dihydro-2H-pyran-6-carboxylate

2-[[(2R)-4-azido-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)-hydroxymethyl]-6-methyl-3,4-dihydro-2H-pyran-3-yl]amino]ethenone;methyl (2R)-4-azido-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)-hydroxymethyl]-3-(2-oxoethenylamino)-3,4-dihydro-2H-pyran-6-carboxylate (PubChem CID 91146385) has the molecular formula C29H40N8O12 and a molecular weight of 692.68 g/mol. Its IUPAC name is 2-[[(2R)-4-azido-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)-hydroxymethyl]-6-methyl-3,4-dihydro-2H-pyran-3-yl]amino]ethenone;methyl (2R)-4-azido-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)-hydroxymethyl]-3-(2-oxoethenylamino)-3,4-dihydro-2H-pyran-6-carboxylate.

Molecular Properties

• Compound Name: 2-[[(2R)-4-azido-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)-hydroxymethyl]-6-methyl-3,4-dihydro-2H-pyran-3-yl]amino]ethenone;methyl (2R)-4-azido-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)-hydroxymethyl]-3-(2-oxoethenylamino)-3,4-dihydro-2H-pyran-6-carboxylate
• PubChem CID: 91146385
• Molecular Formula: C29H40N8O12
• Molecular Weight: 692.68 g/mol
• Exact Mass: 692.28
• IUPAC Name: 2-[[(2R)-4-azido-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)-hydroxymethyl]-6-methyl-3,4-dihydro-2H-pyran-3-yl]amino]ethenone;methyl (2R)-4-azido-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)-hydroxymethyl]-3-(2-oxoethenylamino)-3,4-dihydro-2H-pyran-6-carboxylate
• SMILES: CC1=CC(N=[N+]=[N-])C(NC=C=O)[C@H](C(O)C2COC(C)(C)O2)O1.COC(=O)C1=CC(N=[N+]=[N-])C(NC=C=O)[C@H](C(O)C2COC(C)(C)O2)O1
• InChI: InChI=1S/C15H20N4O7.C14H20N4O5/c1-15(2)24-7-10(26-15)12(21)13-11(17-4-5-20)8(18-19-16)6-9(25-13)14(22)23-3;1-8-6-9(17-18-15)11(16-4-5-19)13(22-8)12(20)10-7-21-14(2,3)23-10/h4,6,8,10-13,17,21H,7H2,1-3H3;4,6,9-13,16,20H,7H2,1-3H3/t8?,10?,11?,12?,13-;9?,10?,11?,12?,13-/m11/s1
• InChIKey: JOUGBSDGTGHEGR-PWINZCSDSA-N
• XLogP: 0.72
• TPSA: 277.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.68
LogP ≤ 5	0.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'ketene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-4-azido-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)-hydroxymethyl]-6-methyl-3,4-dihydro-2H-pyran-3-yl]amino]ethenone;methyl (2R)-4-azido-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)-hydroxymethyl]-3-(2-oxoethenylamino)-3,4-dihydro-2H-pyran-6-carboxylate?

The IUPAC name of 2-[[(2R)-4-azido-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)-hydroxymethyl]-6-methyl-3,4-dihydro-2H-pyran-3-yl]amino]ethenone;methyl (2R)-4-azido-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)-hydroxymethyl]-3-(2-oxoethenylamino)-3,4-dihydro-2H-pyran-6-carboxylate (CID 91146385) is 2-[[(2R)-4-azido-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)-hydroxymethyl]-6-methyl-3,4-dihydro-2H-pyran-3-yl]amino]ethenone;methyl (2R)-4-azido-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)-hydroxymethyl]-3-(2-oxoethenylamino)-3,4-dihydro-2H-pyran-6-carboxylate.

What is the SMILES notation for 2-[[(2R)-4-azido-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)-hydroxymethyl]-6-methyl-3,4-dihydro-2H-pyran-3-yl]amino]ethenone;methyl (2R)-4-azido-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)-hydroxymethyl]-3-(2-oxoethenylamino)-3,4-dihydro-2H-pyran-6-carboxylate?

The canonical SMILES for 2-[[(2R)-4-azido-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)-hydroxymethyl]-6-methyl-3,4-dihydro-2H-pyran-3-yl]amino]ethenone;methyl (2R)-4-azido-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)-hydroxymethyl]-3-(2-oxoethenylamino)-3,4-dihydro-2H-pyran-6-carboxylate is CC1=CC(N=[N+]=[N-])C(NC=C=O)[C@H](C(O)C2COC(C)(C)O2)O1.COC(=O)C1=CC(N=[N+]=[N-])C(NC=C=O)[C@H](C(O)C2COC(C)(C)O2)O1.

What is the InChIKey of 2-[[(2R)-4-azido-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)-hydroxymethyl]-6-methyl-3,4-dihydro-2H-pyran-3-yl]amino]ethenone;methyl (2R)-4-azido-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)-hydroxymethyl]-3-(2-oxoethenylamino)-3,4-dihydro-2H-pyran-6-carboxylate?

The InChIKey is JOUGBSDGTGHEGR-PWINZCSDSA-N. The full InChI is InChI=1S/C15H20N4O7.C14H20N4O5/c1-15(2)24-7-10(26-15)12(21)13-11(17-4-5-20)8(18-19-16)6-9(25-13)14(22)23-3;1-8-6-9(17-18-15)11(16-4-5-19)13(22-8)12(20)10-7-21-14(2,3)23-10/h4,6,8,10-13,17,21H,7H2,1-3H3;4,6,9-13,16,20H,7H2,1-3H3/t8?,10?,11?,12?,13-;9?,10?,11?,12?,13-/m11/s1.

What are the key properties of 2-[[(2R)-4-azido-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)-hydroxymethyl]-6-methyl-3,4-dihydro-2H-pyran-3-yl]amino]ethenone;methyl (2R)-4-azido-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)-hydroxymethyl]-3-(2-oxoethenylamino)-3,4-dihydro-2H-pyran-6-carboxylate?

2-[[(2R)-4-azido-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)-hydroxymethyl]-6-methyl-3,4-dihydro-2H-pyran-3-yl]amino]ethenone;methyl (2R)-4-azido-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)-hydroxymethyl]-3-(2-oxoethenylamino)-3,4-dihydro-2H-pyran-6-carboxylate has a molecular weight of 692.68 g/mol, XLogP of 0.72, 11 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R)-4-azido-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)-hydroxymethyl]-6-methyl-3,4-dihydro-2H-pyran-3-yl]amino]ethenone;methyl (2R)-4-azido-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)-hydroxymethyl]-3-(2-oxoethenylamino)-3,4-dihydro-2H-pyran-6-carboxylate is sourced from PubChem (CID 91146385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).