[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-(2-tetradecylhexadecoxy)oxan-2-yl]methyl acetate

C44H80O10 — CID 134938312

IUPAC[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-(2-tetradecylhexadecoxy)oxan-2-yl]methyl acetate
SMILESCCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)COC1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C44H80O10/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-39(32-30-28-26-24-22-20-18-16-14-12-10-8-2)33-50-44-43(53-38(6)48)42(52-37(5)47)41(51-36(4)46)40(54-44)34-49-35(3)45/h39-44H,7-34H2,1-6H3/t40-,41+,42+,43-,44?/m1/s1
InChIKeyFLBPEXRJNQEQMD-SQZOOJFQSA-N
MW769.11 g/mol
LogP10.88
Rot. Bonds34

About [(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-(2-tetradecylhexadecoxy)oxan-2-yl]methyl acetate

[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-(2-tetradecylhexadecoxy)oxan-2-yl]methyl acetate (PubChem CID 134938312) has the molecular formula C44H80O10 and a molecular weight of 769.11 g/mol. Its IUPAC name is [(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-(2-tetradecylhexadecoxy)oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-(2-tetradecylhexadecoxy)oxan-2-yl]methyl acetate
PubChem CID134938312
Molecular FormulaC44H80O10
Molecular Weight769.11 g/mol
Exact Mass768.58
IUPAC Name[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-(2-tetradecylhexadecoxy)oxan-2-yl]methyl acetate
SMILESCCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)COC1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C44H80O10/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-39(32-30-28-26-24-22-20-18-16-14-12-10-8-2)33-50-44-43(53-38(6)48)42(52-37(5)47)41(51-36(4)46)40(54-44)34-49-35(3)45/h39-44H,7-34H2,1-6H3/t40-,41+,42+,43-,44?/m1/s1
InChIKeyFLBPEXRJNQEQMD-SQZOOJFQSA-N
XLogP10.88
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds34
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.11
LogP ≤ 510.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-(2-tetradecylhexadecoxy)oxan-2-yl]methyl acetate with MolForge

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Related Compounds

CID 139585839
CID 139585839
[(2S)-2-[8-(2-octylcyclopropyl)octanoyloxy]-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropyl] 8-(2-octylcyclopropyl)octanoate
CID 127025270
D-Glucopyranose, 1,2,3,4,6-pentakis(3-methylbutanoate)
CID 21119020
isobutyryl(-3)[isobutyryl(-4)]Glc2Ac6Ac(b)-O-octyl
CID 162978372
[(2R,3R,4S,5R,6R)-5-acetyloxy-2-(acetyloxymethyl)-4-[(2R)-2-methylbutanoyl]oxy-6-octoxyoxan-3-yl] (2R)-2-methylbutanoate
CID 162988109
[3,4,5-Triacetyloxy-6-(2-methylpropyl)oxan-2-yl]methyl acetate
CID 58743771
[(3R,4S,5R,6R)-2,3-diacetyloxy-6-ethyl-5-methyloxan-4-yl] acetate
CID 117714136
[(2S)-2-(12-methyltetradecanoyloxy)-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] 12-methyltetradecanoate
CID 9896462
D-Glucopyranose, pentakis(3-methylbutanoate)
CID 113211
Glucose pentaisovalerate
CID 10304171
[(3R,4R,5R,6R)-2-acetyloxy-6-ethyl-4-(2-fluoroethoxy)-5-methyloxan-3-yl] acetate
CID 58062038
[(2R,3S,5S)-4,5-dibutoxy-6-(butoxymethyl)-2-[(2S)-1,4-dibutoxy-3-[(1S)-1-fluoro-2-methylpropoxy]butan-2-yl]oxyoxan-3-yl] acetate
CID 118549100

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-(2-tetradecylhexadecoxy)oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-(2-tetradecylhexadecoxy)oxan-2-yl]methyl acetate (CID 134938312) is [(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-(2-tetradecylhexadecoxy)oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-(2-tetradecylhexadecoxy)oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-(2-tetradecylhexadecoxy)oxan-2-yl]methyl acetate is CCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)COC1O[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,3S,4S,5R)-3,4,5-triacetyloxy-6-(2-tetradecylhexadecoxy)oxan-2-yl]methyl acetate?
The InChIKey is FLBPEXRJNQEQMD-SQZOOJFQSA-N. The full InChI is InChI=1S/C44H80O10/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-39(32-30-28-26-24-22-20-18-16-14-12-10-8-2)33-50-44-43(53-38(6)48)42(52-37(5)47)41(51-36(4)46)40(54-44)34-49-35(3)45/h39-44H,7-34H2,1-6H3/t40-,41+,42+,43-,44?/m1/s1.
What are the key properties of [(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-(2-tetradecylhexadecoxy)oxan-2-yl]methyl acetate?
[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-(2-tetradecylhexadecoxy)oxan-2-yl]methyl acetate has a molecular weight of 769.11 g/mol, XLogP of 10.88, 34 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-(2-tetradecylhexadecoxy)oxan-2-yl]methyl acetate is sourced from PubChem (CID 134938312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).