ethyl 2-[(2R,3S,4S,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzoate

C23H29NO11 — CID 42545696

About ethyl 2-[(2R,3S,4S,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzoate

ethyl 2-[(2R,3S,4S,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzoate (PubChem CID 42545696) has the molecular formula C23H29NO11 and a molecular weight of 495.48 g/mol. Its IUPAC name is ethyl 2-[(2R,3S,4S,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzoate.

Molecular Properties

• Compound Name: ethyl 2-[(2R,3S,4S,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzoate
• PubChem CID: 42545696
• Molecular Formula: C23H29NO11
• Molecular Weight: 495.48 g/mol
• Exact Mass: 495.17
• IUPAC Name: ethyl 2-[(2R,3S,4S,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzoate
• SMILES: CCOC(=O)c1ccccc1O[C@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1NC(C)=O
• InChI: InChI=1S/C23H29NO11/c1-6-30-22(29)16-9-7-8-10-17(16)34-23-19(24-12(2)25)21(33-15(5)28)20(32-14(4)27)18(35-23)11-31-13(3)26/h7-10,18-21,23H,6,11H2,1-5H3,(H,24,25)/t18-,19+,20-,21+,23+/m1/s1
• InChIKey: GCHAUVQUEGWZJI-YBNCXLCVSA-N
• XLogP: 0.90
• TPSA: 152.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.48
LogP ≤ 5	0.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2R,3S,4S,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzoate?

The IUPAC name of ethyl 2-[(2R,3S,4S,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzoate (CID 42545696) is ethyl 2-[(2R,3S,4S,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzoate.

What is the SMILES notation for ethyl 2-[(2R,3S,4S,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzoate?

The canonical SMILES for ethyl 2-[(2R,3S,4S,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzoate is CCOC(=O)c1ccccc1O[C@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1NC(C)=O.

What is the InChIKey of ethyl 2-[(2R,3S,4S,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzoate?

The InChIKey is GCHAUVQUEGWZJI-YBNCXLCVSA-N. The full InChI is InChI=1S/C23H29NO11/c1-6-30-22(29)16-9-7-8-10-17(16)34-23-19(24-12(2)25)21(33-15(5)28)20(32-14(4)27)18(35-23)11-31-13(3)26/h7-10,18-21,23H,6,11H2,1-5H3,(H,24,25)/t18-,19+,20-,21+,23+/m1/s1.

What are the key properties of ethyl 2-[(2R,3S,4S,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzoate?

ethyl 2-[(2R,3S,4S,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzoate has a molecular weight of 495.48 g/mol, XLogP of 0.90, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(2R,3S,4S,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzoate is sourced from PubChem (CID 42545696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).