[(3R,4S,6S)-3,4,5-trimethyl-6-[(2S,4S,5R)-3,4,5-trimethyl-6-(3-undecyltetradecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 3-undecyltetradecanoate

C68H130O7 — CID 58422928

About [(3R,4S,6S)-3,4,5-trimethyl-6-[(2S,4S,5R)-3,4,5-trimethyl-6-(3-undecyltetradecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 3-undecyltetradecanoate

[(3R,4S,6S)-3,4,5-trimethyl-6-[(2S,4S,5R)-3,4,5-trimethyl-6-(3-undecyltetradecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 3-undecyltetradecanoate (PubChem CID 58422928) has the molecular formula C68H130O7 and a molecular weight of 1059.78 g/mol. Its IUPAC name is [(3R,4S,6S)-3,4,5-trimethyl-6-[(2S,4S,5R)-3,4,5-trimethyl-6-(3-undecyltetradecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 3-undecyltetradecanoate.

Molecular Properties

• Compound Name: [(3R,4S,6S)-3,4,5-trimethyl-6-[(2S,4S,5R)-3,4,5-trimethyl-6-(3-undecyltetradecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 3-undecyltetradecanoate
• PubChem CID: 58422928
• Molecular Formula: C68H130O7
• Molecular Weight: 1059.78 g/mol
• Exact Mass: 1058.98
• IUPAC Name: [(3R,4S,6S)-3,4,5-trimethyl-6-[(2S,4S,5R)-3,4,5-trimethyl-6-(3-undecyltetradecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 3-undecyltetradecanoate
• SMILES: CCCCCCCCCCCC(CCCCCCCCCCC)CC(=O)OCC1O[C@@H](O[C@@H]2OC(COC(=O)CC(CCCCCCCCCCC)CCCCCCCCCCC)[C@H](C)[C@H](C)C2C)C(C)[C@@H](C)[C@H]1C
• InChI: InChI=1S/C68H130O7/c1-11-15-19-23-27-31-35-39-43-47-61(48-44-40-36-32-28-24-20-16-12-2)51-65(69)71-53-63-57(7)55(5)59(9)67(73-63)75-68-60(10)56(6)58(8)64(74-68)54-72-66(70)52-62(49-45-41-37-33-29-25-21-17-13-3)50-46-42-38-34-30-26-22-18-14-4/h55-64,67-68H,11-54H2,1-10H3/t55-,56-,57+,58+,59?,60?,63?,64?,67-,68-/m0/s1
• InChIKey: ISIIXGUEPMGTPU-SAFYFKNFSA-N
• XLogP: 21.05
• TPSA: 80.29 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 50
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1059.78
LogP ≤ 5	21.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,6S)-3,4,5-trimethyl-6-[(2S,4S,5R)-3,4,5-trimethyl-6-(3-undecyltetradecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 3-undecyltetradecanoate?

The IUPAC name of [(3R,4S,6S)-3,4,5-trimethyl-6-[(2S,4S,5R)-3,4,5-trimethyl-6-(3-undecyltetradecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 3-undecyltetradecanoate (CID 58422928) is [(3R,4S,6S)-3,4,5-trimethyl-6-[(2S,4S,5R)-3,4,5-trimethyl-6-(3-undecyltetradecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 3-undecyltetradecanoate.

What is the SMILES notation for [(3R,4S,6S)-3,4,5-trimethyl-6-[(2S,4S,5R)-3,4,5-trimethyl-6-(3-undecyltetradecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 3-undecyltetradecanoate?

The canonical SMILES for [(3R,4S,6S)-3,4,5-trimethyl-6-[(2S,4S,5R)-3,4,5-trimethyl-6-(3-undecyltetradecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 3-undecyltetradecanoate is CCCCCCCCCCCC(CCCCCCCCCCC)CC(=O)OCC1O[C@@H](O[C@@H]2OC(COC(=O)CC(CCCCCCCCCCC)CCCCCCCCCCC)[C@H](C)[C@H](C)C2C)C(C)[C@@H](C)[C@H]1C.

What is the InChIKey of [(3R,4S,6S)-3,4,5-trimethyl-6-[(2S,4S,5R)-3,4,5-trimethyl-6-(3-undecyltetradecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 3-undecyltetradecanoate?

The InChIKey is ISIIXGUEPMGTPU-SAFYFKNFSA-N. The full InChI is InChI=1S/C68H130O7/c1-11-15-19-23-27-31-35-39-43-47-61(48-44-40-36-32-28-24-20-16-12-2)51-65(69)71-53-63-57(7)55(5)59(9)67(73-63)75-68-60(10)56(6)58(8)64(74-68)54-72-66(70)52-62(49-45-41-37-33-29-25-21-17-13-3)50-46-42-38-34-30-26-22-18-14-4/h55-64,67-68H,11-54H2,1-10H3/t55-,56-,57+,58+,59?,60?,63?,64?,67-,68-/m0/s1.

What are the key properties of [(3R,4S,6S)-3,4,5-trimethyl-6-[(2S,4S,5R)-3,4,5-trimethyl-6-(3-undecyltetradecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 3-undecyltetradecanoate?

[(3R,4S,6S)-3,4,5-trimethyl-6-[(2S,4S,5R)-3,4,5-trimethyl-6-(3-undecyltetradecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 3-undecyltetradecanoate has a molecular weight of 1059.78 g/mol, XLogP of 21.05, 50 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4S,6S)-3,4,5-trimethyl-6-[(2S,4S,5R)-3,4,5-trimethyl-6-(3-undecyltetradecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 3-undecyltetradecanoate is sourced from PubChem (CID 58422928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).