[(3R,6S)-6-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate

C40H41NO12 — CID 154009227

About [(3R,6S)-6-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate

[(3R,6S)-6-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate (PubChem CID 154009227) has the molecular formula C40H41NO12 and a molecular weight of 727.76 g/mol. Its IUPAC name is [(3R,6S)-6-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(3R,6S)-6-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate
• PubChem CID: 154009227
• Molecular Formula: C40H41NO12
• Molecular Weight: 727.76 g/mol
• Exact Mass: 727.26
• IUPAC Name: [(3R,6S)-6-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate
• SMILES: NCCOCCOCCO[C@H]1OC(COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1
• InChI: InChI=1S/C40H41NO12/c41-21-22-46-23-24-47-25-26-48-40-35(53-39(45)31-19-11-4-12-20-31)34(52-38(44)30-17-9-3-10-18-30)33(51-37(43)29-15-7-2-8-16-29)32(50-40)27-49-36(42)28-13-5-1-6-14-28/h1-20,32-35,40H,21-27,41H2/t32?,33-,34?,35?,40+/m1/s1
• InChIKey: DCJSMENDQOKZJC-NDIGSVBNSA-N
• XLogP: 4.25
• TPSA: 168.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.76
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R,6S)-6-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate?

The IUPAC name of [(3R,6S)-6-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate (CID 154009227) is [(3R,6S)-6-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate.

What is the SMILES notation for [(3R,6S)-6-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate?

The canonical SMILES for [(3R,6S)-6-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate is NCCOCCOCCO[C@H]1OC(COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1.

What is the InChIKey of [(3R,6S)-6-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate?

The InChIKey is DCJSMENDQOKZJC-NDIGSVBNSA-N. The full InChI is InChI=1S/C40H41NO12/c41-21-22-46-23-24-47-25-26-48-40-35(53-39(45)31-19-11-4-12-20-31)34(52-38(44)30-17-9-3-10-18-30)33(51-37(43)29-15-7-2-8-16-29)32(50-40)27-49-36(42)28-13-5-1-6-14-28/h1-20,32-35,40H,21-27,41H2/t32?,33-,34?,35?,40+/m1/s1.

What are the key properties of [(3R,6S)-6-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate?

[(3R,6S)-6-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate has a molecular weight of 727.76 g/mol, XLogP of 4.25, 18 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,6S)-6-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate is sourced from PubChem (CID 154009227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).