[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E,4S)-4-acetyloxy-16-methyl-2-tetradecyloctadec-2-enoxy]oxan-2-yl]methyl acetate

C49H86O12 — CID 11520764

About [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E,4S)-4-acetyloxy-16-methyl-2-tetradecyloctadec-2-enoxy]oxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E,4S)-4-acetyloxy-16-methyl-2-tetradecyloctadec-2-enoxy]oxan-2-yl]methyl acetate (PubChem CID 11520764) has the molecular formula C49H86O12 and a molecular weight of 867.21 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E,4S)-4-acetyloxy-16-methyl-2-tetradecyloctadec-2-enoxy]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E,4S)-4-acetyloxy-16-methyl-2-tetradecyloctadec-2-enoxy]oxan-2-yl]methyl acetate
• PubChem CID: 11520764
• Molecular Formula: C49H86O12
• Molecular Weight: 867.21 g/mol
• Exact Mass: 866.61
• IUPAC Name: [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E,4S)-4-acetyloxy-16-methyl-2-tetradecyloctadec-2-enoxy]oxan-2-yl]methyl acetate
• SMILES: CCCCCCCCCCCCCC/C(=C\[C@H](CCCCCCCCCCCC(C)CC)OC(C)=O)CO[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/C49H86O12/c1-9-11-12-13-14-15-16-17-20-23-26-29-32-43(34-44(57-39(5)51)33-30-27-24-21-18-19-22-25-28-31-37(3)10-2)35-56-49-48(60-42(8)54)47(59-41(7)53)46(58-40(6)52)45(61-49)36-55-38(4)50/h34,37,44-49H,9-33,35-36H2,1-8H3/b43-34+/t37?,44-,45+,46+,47-,48+,49+/m0/s1
• InChIKey: IYTOENKNHBHUKP-BMCZXJOQSA-N
• XLogP: 11.37
• TPSA: 149.96 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 36
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	867.21
LogP ≤ 5	11.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E,4S)-4-acetyloxy-16-methyl-2-tetradecyloctadec-2-enoxy]oxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E,4S)-4-acetyloxy-16-methyl-2-tetradecyloctadec-2-enoxy]oxan-2-yl]methyl acetate (CID 11520764) is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E,4S)-4-acetyloxy-16-methyl-2-tetradecyloctadec-2-enoxy]oxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E,4S)-4-acetyloxy-16-methyl-2-tetradecyloctadec-2-enoxy]oxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E,4S)-4-acetyloxy-16-methyl-2-tetradecyloctadec-2-enoxy]oxan-2-yl]methyl acetate is CCCCCCCCCCCCCC/C(=C\[C@H](CCCCCCCCCCCC(C)CC)OC(C)=O)CO[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,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E,4S)-4-acetyloxy-16-methyl-2-tetradecyloctadec-2-enoxy]oxan-2-yl]methyl acetate?

The InChIKey is IYTOENKNHBHUKP-BMCZXJOQSA-N. The full InChI is InChI=1S/C49H86O12/c1-9-11-12-13-14-15-16-17-20-23-26-29-32-43(34-44(57-39(5)51)33-30-27-24-21-18-19-22-25-28-31-37(3)10-2)35-56-49-48(60-42(8)54)47(59-41(7)53)46(58-40(6)52)45(61-49)36-55-38(4)50/h34,37,44-49H,9-33,35-36H2,1-8H3/b43-34+/t37?,44-,45+,46+,47-,48+,49+/m0/s1.

What are the key properties of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E,4S)-4-acetyloxy-16-methyl-2-tetradecyloctadec-2-enoxy]oxan-2-yl]methyl acetate?

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E,4S)-4-acetyloxy-16-methyl-2-tetradecyloctadec-2-enoxy]oxan-2-yl]methyl acetate has a molecular weight of 867.21 g/mol, XLogP of 11.37, 36 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E,4S)-4-acetyloxy-16-methyl-2-tetradecyloctadec-2-enoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 11520764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).