methyl (2R,4S,5R,6R)-4-acetyloxy-5-azido-2-cyclohexyloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate

C24H35N3O12 — CID 101362491

About methyl (2R,4S,5R,6R)-4-acetyloxy-5-azido-2-cyclohexyloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate

methyl (2R,4S,5R,6R)-4-acetyloxy-5-azido-2-cyclohexyloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate (PubChem CID 101362491) has the molecular formula C24H35N3O12 and a molecular weight of 557.55 g/mol. Its IUPAC name is methyl (2R,4S,5R,6R)-4-acetyloxy-5-azido-2-cyclohexyloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2R,4S,5R,6R)-4-acetyloxy-5-azido-2-cyclohexyloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
• PubChem CID: 101362491
• Molecular Formula: C24H35N3O12
• Molecular Weight: 557.55 g/mol
• Exact Mass: 557.22
• IUPAC Name: methyl (2R,4S,5R,6R)-4-acetyloxy-5-azido-2-cyclohexyloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
• SMILES: COC(=O)[C@@]1(OC2CCCCC2)C[C@H](OC(C)=O)[C@@H](N=[N+]=[N-])[C@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O1
• InChI: InChI=1S/C24H35N3O12/c1-13(28)34-12-19(36-15(3)30)21(37-16(4)31)22-20(26-27-25)18(35-14(2)29)11-24(39-22,23(32)33-5)38-17-9-7-6-8-10-17/h17-22H,6-12H2,1-5H3/t18-,19+,20+,21+,22+,24+/m0/s1
• InChIKey: DWJXRSCNAGKQIS-KZXFCMPVSA-N
• XLogP: 2.03
• TPSA: 198.72 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.55
LogP ≤ 5	2.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2R,4S,5R,6R)-4-acetyloxy-5-azido-2-cyclohexyloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?

The IUPAC name of methyl (2R,4S,5R,6R)-4-acetyloxy-5-azido-2-cyclohexyloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate (CID 101362491) is methyl (2R,4S,5R,6R)-4-acetyloxy-5-azido-2-cyclohexyloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate.

What is the SMILES notation for methyl (2R,4S,5R,6R)-4-acetyloxy-5-azido-2-cyclohexyloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?

The canonical SMILES for methyl (2R,4S,5R,6R)-4-acetyloxy-5-azido-2-cyclohexyloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate is COC(=O)[C@@]1(OC2CCCCC2)C[C@H](OC(C)=O)[C@@H](N=[N+]=[N-])[C@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O1.

What is the InChIKey of methyl (2R,4S,5R,6R)-4-acetyloxy-5-azido-2-cyclohexyloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?

The InChIKey is DWJXRSCNAGKQIS-KZXFCMPVSA-N. The full InChI is InChI=1S/C24H35N3O12/c1-13(28)34-12-19(36-15(3)30)21(37-16(4)31)22-20(26-27-25)18(35-14(2)29)11-24(39-22,23(32)33-5)38-17-9-7-6-8-10-17/h17-22H,6-12H2,1-5H3/t18-,19+,20+,21+,22+,24+/m0/s1.

What are the key properties of methyl (2R,4S,5R,6R)-4-acetyloxy-5-azido-2-cyclohexyloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?

methyl (2R,4S,5R,6R)-4-acetyloxy-5-azido-2-cyclohexyloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate has a molecular weight of 557.55 g/mol, XLogP of 2.03, 11 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R,4S,5R,6R)-4-acetyloxy-5-azido-2-cyclohexyloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate is sourced from PubChem (CID 101362491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).