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

C56H106O7 — CID 58422955

IUPAC[(3R,4S,6S)-3,4,5-trimethyl-6-[(2S,4S,5R)-3,4,5-trimethyl-6-(3-octylundecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 3-octylundecanoate
SMILESCCCCCCCCC(CCCCCCCC)CC(=O)OCC1O[C@@H](O[C@@H]2OC(COC(=O)CC(CCCCCCCC)CCCCCCCC)[C@H](C)[C@H](C)C2C)C(C)[C@@H](C)[C@H]1C
InChIInChI=1S/C56H106O7/c1-11-15-19-23-27-31-35-49(36-32-28-24-20-16-12-2)39-53(57)59-41-51-45(7)43(5)47(9)55(61-51)63-56-48(10)44(6)46(8)52(62-56)42-60-54(58)40-50(37-33-29-25-21-17-13-3)38-34-30-26-22-18-14-4/h43-52,55-56H,11-42H2,1-10H3/t43-,44-,45+,46+,47?,48?,51?,52?,55-,56-/m0/s1
InChIKeyKSWJDMANZLWQMF-NYNJDMANSA-N
MW891.46 g/mol
LogP16.37
Rot. Bonds38

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

[(3R,4S,6S)-3,4,5-trimethyl-6-[(2S,4S,5R)-3,4,5-trimethyl-6-(3-octylundecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 3-octylundecanoate (PubChem CID 58422955) has the molecular formula C56H106O7 and a molecular weight of 891.46 g/mol. Its IUPAC name is [(3R,4S,6S)-3,4,5-trimethyl-6-[(2S,4S,5R)-3,4,5-trimethyl-6-(3-octylundecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 3-octylundecanoate.

Molecular Properties

Compound Name[(3R,4S,6S)-3,4,5-trimethyl-6-[(2S,4S,5R)-3,4,5-trimethyl-6-(3-octylundecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 3-octylundecanoate
PubChem CID58422955
Molecular FormulaC56H106O7
Molecular Weight891.46 g/mol
Exact Mass890.79
IUPAC Name[(3R,4S,6S)-3,4,5-trimethyl-6-[(2S,4S,5R)-3,4,5-trimethyl-6-(3-octylundecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 3-octylundecanoate
SMILESCCCCCCCCC(CCCCCCCC)CC(=O)OCC1O[C@@H](O[C@@H]2OC(COC(=O)CC(CCCCCCCC)CCCCCCCC)[C@H](C)[C@H](C)C2C)C(C)[C@@H](C)[C@H]1C
InChIInChI=1S/C56H106O7/c1-11-15-19-23-27-31-35-49(36-32-28-24-20-16-12-2)39-53(57)59-41-51-45(7)43(5)47(9)55(61-51)63-56-48(10)44(6)46(8)52(62-56)42-60-54(58)40-50(37-33-29-25-21-17-13-3)38-34-30-26-22-18-14-4/h43-52,55-56H,11-42H2,1-10H3/t43-,44-,45+,46+,47?,48?,51?,52?,55-,56-/m0/s1
InChIKeyKSWJDMANZLWQMF-NYNJDMANSA-N
XLogP16.37
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds38
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500891.46
LogP ≤ 516.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(3R,4S,6S)-3,4,5-trimethyl-6-[(2S,4S,5R)-3,4,5-trimethyl-6-(3-octylundecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 3-octylundecanoate with MolForge

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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-octylundecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 3-octylundecanoate?
The IUPAC name of [(3R,4S,6S)-3,4,5-trimethyl-6-[(2S,4S,5R)-3,4,5-trimethyl-6-(3-octylundecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 3-octylundecanoate (CID 58422955) is [(3R,4S,6S)-3,4,5-trimethyl-6-[(2S,4S,5R)-3,4,5-trimethyl-6-(3-octylundecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 3-octylundecanoate.
What is the SMILES notation for [(3R,4S,6S)-3,4,5-trimethyl-6-[(2S,4S,5R)-3,4,5-trimethyl-6-(3-octylundecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 3-octylundecanoate?
The canonical SMILES for [(3R,4S,6S)-3,4,5-trimethyl-6-[(2S,4S,5R)-3,4,5-trimethyl-6-(3-octylundecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 3-octylundecanoate is CCCCCCCCC(CCCCCCCC)CC(=O)OCC1O[C@@H](O[C@@H]2OC(COC(=O)CC(CCCCCCCC)CCCCCCCC)[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-octylundecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 3-octylundecanoate?
The InChIKey is KSWJDMANZLWQMF-NYNJDMANSA-N. The full InChI is InChI=1S/C56H106O7/c1-11-15-19-23-27-31-35-49(36-32-28-24-20-16-12-2)39-53(57)59-41-51-45(7)43(5)47(9)55(61-51)63-56-48(10)44(6)46(8)52(62-56)42-60-54(58)40-50(37-33-29-25-21-17-13-3)38-34-30-26-22-18-14-4/h43-52,55-56H,11-42H2,1-10H3/t43-,44-,45+,46+,47?,48?,51?,52?,55-,56-/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-octylundecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 3-octylundecanoate?
[(3R,4S,6S)-3,4,5-trimethyl-6-[(2S,4S,5R)-3,4,5-trimethyl-6-(3-octylundecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 3-octylundecanoate has a molecular weight of 891.46 g/mol, XLogP of 16.37, 38 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-octylundecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 3-octylundecanoate is sourced from PubChem (CID 58422955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).