[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(prop-2-enylcarbamoyloxy)oxan-2-yl]methyl acetate

C18H25NO11 — CID 10873693

About [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(prop-2-enylcarbamoyloxy)oxan-2-yl]methyl acetate

[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(prop-2-enylcarbamoyloxy)oxan-2-yl]methyl acetate (PubChem CID 10873693) has the molecular formula C18H25NO11 and a molecular weight of 431.39 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(prop-2-enylcarbamoyloxy)oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(prop-2-enylcarbamoyloxy)oxan-2-yl]methyl acetate
• PubChem CID: 10873693
• Molecular Formula: C18H25NO11
• Molecular Weight: 431.39 g/mol
• Exact Mass: 431.14
• IUPAC Name: [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(prop-2-enylcarbamoyloxy)oxan-2-yl]methyl acetate
• SMILES: C=CCNC(=O)O[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
• InChI: InChI=1S/C18H25NO11/c1-6-7-19-18(24)30-17-16(28-12(5)23)15(27-11(4)22)14(26-10(3)21)13(29-17)8-25-9(2)20/h6,13-17H,1,7-8H2,2-5H3,(H,19,24)/t13-,14+,15+,16-,17+/m1/s1
• InChIKey: HRMJWHHRWONLBK-HMDCTGQHSA-N
• XLogP: -0.02
• TPSA: 152.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.39
LogP ≤ 5	-0.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(prop-2-enylcarbamoyloxy)oxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(prop-2-enylcarbamoyloxy)oxan-2-yl]methyl acetate (CID 10873693) is [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(prop-2-enylcarbamoyloxy)oxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(prop-2-enylcarbamoyloxy)oxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(prop-2-enylcarbamoyloxy)oxan-2-yl]methyl acetate is C=CCNC(=O)O[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O.

What is the InChIKey of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(prop-2-enylcarbamoyloxy)oxan-2-yl]methyl acetate?

The InChIKey is HRMJWHHRWONLBK-HMDCTGQHSA-N. The full InChI is InChI=1S/C18H25NO11/c1-6-7-19-18(24)30-17-16(28-12(5)23)15(27-11(4)22)14(26-10(3)21)13(29-17)8-25-9(2)20/h6,13-17H,1,7-8H2,2-5H3,(H,19,24)/t13-,14+,15+,16-,17+/m1/s1.

What are the key properties of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(prop-2-enylcarbamoyloxy)oxan-2-yl]methyl acetate?

[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(prop-2-enylcarbamoyloxy)oxan-2-yl]methyl acetate has a molecular weight of 431.39 g/mol, XLogP of -0.02, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(prop-2-enylcarbamoyloxy)oxan-2-yl]methyl acetate is sourced from PubChem (CID 10873693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).