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

C60H114O7 — CID 58422957

IUPAC[(3R,4S,6S)-3,4,5-trimethyl-6-[(2S,4S,5R)-3,4,5-trimethyl-6-(3-nonyldodecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 3-nonyldodecanoate
SMILESCCCCCCCCCC(CCCCCCCCC)CC(=O)OCC1O[C@@H](O[C@@H]2OC(COC(=O)CC(CCCCCCCCC)CCCCCCCCC)[C@H](C)[C@H](C)C2C)C(C)[C@@H](C)[C@H]1C
InChIInChI=1S/C60H114O7/c1-11-15-19-23-27-31-35-39-53(40-36-32-28-24-20-16-12-2)43-57(61)63-45-55-49(7)47(5)51(9)59(65-55)67-60-52(10)48(6)50(8)56(66-60)46-64-58(62)44-54(41-37-33-29-25-21-17-13-3)42-38-34-30-26-22-18-14-4/h47-56,59-60H,11-46H2,1-10H3/t47-,48-,49+,50+,51?,52?,55?,56?,59-,60-/m0/s1
InChIKeyGTFJTMRWTFYJKT-KAXINUFSSA-N
MW947.56 g/mol
LogP17.93
Rot. Bonds42

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

[(3R,4S,6S)-3,4,5-trimethyl-6-[(2S,4S,5R)-3,4,5-trimethyl-6-(3-nonyldodecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 3-nonyldodecanoate (PubChem CID 58422957) has the molecular formula C60H114O7 and a molecular weight of 947.56 g/mol. Its IUPAC name is [(3R,4S,6S)-3,4,5-trimethyl-6-[(2S,4S,5R)-3,4,5-trimethyl-6-(3-nonyldodecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 3-nonyldodecanoate.

Molecular Properties

Compound Name[(3R,4S,6S)-3,4,5-trimethyl-6-[(2S,4S,5R)-3,4,5-trimethyl-6-(3-nonyldodecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 3-nonyldodecanoate
PubChem CID58422957
Molecular FormulaC60H114O7
Molecular Weight947.56 g/mol
Exact Mass946.86
IUPAC Name[(3R,4S,6S)-3,4,5-trimethyl-6-[(2S,4S,5R)-3,4,5-trimethyl-6-(3-nonyldodecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 3-nonyldodecanoate
SMILESCCCCCCCCCC(CCCCCCCCC)CC(=O)OCC1O[C@@H](O[C@@H]2OC(COC(=O)CC(CCCCCCCCC)CCCCCCCCC)[C@H](C)[C@H](C)C2C)C(C)[C@@H](C)[C@H]1C
InChIInChI=1S/C60H114O7/c1-11-15-19-23-27-31-35-39-53(40-36-32-28-24-20-16-12-2)43-57(61)63-45-55-49(7)47(5)51(9)59(65-55)67-60-52(10)48(6)50(8)56(66-60)46-64-58(62)44-54(41-37-33-29-25-21-17-13-3)42-38-34-30-26-22-18-14-4/h47-56,59-60H,11-46H2,1-10H3/t47-,48-,49+,50+,51?,52?,55?,56?,59-,60-/m0/s1
InChIKeyGTFJTMRWTFYJKT-KAXINUFSSA-N
XLogP17.93
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds42
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500947.56
LogP ≤ 517.93
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-nonyldodecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 3-nonyldodecanoate with MolForge

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Related Compounds

[(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
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(4-nonyltridecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 4-nonyltridecanoate
CID 71546858
ethyl 3-butylnonanoate
CID 131636821
butyl 3-dodecylheptadecanoate
CID 23148765
nonyl 3-butyloctadecanoate
CID 175017137
azane;octyl 3-octylundecanoate
CID 175071049
2-methylpropyl 3-dodecylheptadecanoate
CID 23148747
[(3R,4S,6S)-3,4,5-trihydroxy-6-[(2S,4S,5R)-3,4,5-trihydroxy-6-(2-tridecylpentadecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-tridecylpentadecanoate
CID 58422948
2-ethylhexyl 3-hexylundecanoate
CID 23148711
propan-2-yl 3-hexylundecanoate
CID 58322024
2-propoxyethyl 3-octyltridecanoate
CID 23148822
2-butanoyloxyethyl 3-butylnonanoate
CID 174251847

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-nonyldodecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 3-nonyldodecanoate?
The IUPAC name of [(3R,4S,6S)-3,4,5-trimethyl-6-[(2S,4S,5R)-3,4,5-trimethyl-6-(3-nonyldodecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 3-nonyldodecanoate (CID 58422957) is [(3R,4S,6S)-3,4,5-trimethyl-6-[(2S,4S,5R)-3,4,5-trimethyl-6-(3-nonyldodecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 3-nonyldodecanoate.
What is the SMILES notation for [(3R,4S,6S)-3,4,5-trimethyl-6-[(2S,4S,5R)-3,4,5-trimethyl-6-(3-nonyldodecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 3-nonyldodecanoate?
The canonical SMILES for [(3R,4S,6S)-3,4,5-trimethyl-6-[(2S,4S,5R)-3,4,5-trimethyl-6-(3-nonyldodecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 3-nonyldodecanoate is CCCCCCCCCC(CCCCCCCCC)CC(=O)OCC1O[C@@H](O[C@@H]2OC(COC(=O)CC(CCCCCCCCC)CCCCCCCCC)[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-nonyldodecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 3-nonyldodecanoate?
The InChIKey is GTFJTMRWTFYJKT-KAXINUFSSA-N. The full InChI is InChI=1S/C60H114O7/c1-11-15-19-23-27-31-35-39-53(40-36-32-28-24-20-16-12-2)43-57(61)63-45-55-49(7)47(5)51(9)59(65-55)67-60-52(10)48(6)50(8)56(66-60)46-64-58(62)44-54(41-37-33-29-25-21-17-13-3)42-38-34-30-26-22-18-14-4/h47-56,59-60H,11-46H2,1-10H3/t47-,48-,49+,50+,51?,52?,55?,56?,59-,60-/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-nonyldodecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 3-nonyldodecanoate?
[(3R,4S,6S)-3,4,5-trimethyl-6-[(2S,4S,5R)-3,4,5-trimethyl-6-(3-nonyldodecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 3-nonyldodecanoate has a molecular weight of 947.56 g/mol, XLogP of 17.93, 42 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-nonyldodecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 3-nonyldodecanoate is sourced from PubChem (CID 58422957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).