methyl 9-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(3R,4S,5S,6R)-3,4,5-tris[(2-deuterioacetyl)oxy]-6-[(2-deuterioacetyl)oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxynonanoate

C36H54O20 — CID 139671426

IUPACmethyl 9-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(3R,4S,5S,6R)-3,4,5-tris[(2-deuterioacetyl)oxy]-6-[(2-deuterioacetyl)oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxynonanoate
SMILES[2H]CC(=O)OC[C@H]1OC(OC[C@H]2O[C@@H](OCCCCCCCCC(=O)OC)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)[C@H](OC(=O)C[2H])[C@@H](OC(=O)C[2H])[C@H]1OC(=O)C[2H]
InChIInChI=1S/C36H54O20/c1-19(37)47-17-26-29(49-20(2)38)32(52-23(5)41)34(54-25(7)43)36(56-26)48-18-27-30(50-21(3)39)31(51-22(4)40)33(53-24(6)42)35(55-27)46-16-14-12-10-9-11-13-15-28(44)45-8/h26-27,29-36H,9-18H2,1-8H3/t26-,27-,29+,30-,31+,32+,33-,34-,35-,36?/m1/s1/i1D,2D,5D,7D
InChIKeyQYQXOJGOJRQCRG-ONZHLRPQSA-N
MW810.83 g/mol
LogP1.53
Rot. Bonds25

About methyl 9-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(3R,4S,5S,6R)-3,4,5-tris[(2-deuterioacetyl)oxy]-6-[(2-deuterioacetyl)oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxynonanoate

methyl 9-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(3R,4S,5S,6R)-3,4,5-tris[(2-deuterioacetyl)oxy]-6-[(2-deuterioacetyl)oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxynonanoate (PubChem CID 139671426) has the molecular formula C36H54O20 and a molecular weight of 810.83 g/mol. Its IUPAC name is methyl 9-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(3R,4S,5S,6R)-3,4,5-tris[(2-deuterioacetyl)oxy]-6-[(2-deuterioacetyl)oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxynonanoate.

Molecular Properties

Compound Namemethyl 9-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(3R,4S,5S,6R)-3,4,5-tris[(2-deuterioacetyl)oxy]-6-[(2-deuterioacetyl)oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxynonanoate
PubChem CID139671426
Molecular FormulaC36H54O20
Molecular Weight810.83 g/mol
Exact Mass810.35
IUPAC Namemethyl 9-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(3R,4S,5S,6R)-3,4,5-tris[(2-deuterioacetyl)oxy]-6-[(2-deuterioacetyl)oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxynonanoate
SMILES[2H]CC(=O)OC[C@H]1OC(OC[C@H]2O[C@@H](OCCCCCCCCC(=O)OC)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)[C@H](OC(=O)C[2H])[C@@H](OC(=O)C[2H])[C@H]1OC(=O)C[2H]
InChIInChI=1S/C36H54O20/c1-19(37)47-17-26-29(49-20(2)38)32(52-23(5)41)34(54-25(7)43)36(56-26)48-18-27-30(50-21(3)39)31(51-22(4)40)33(53-24(6)42)35(55-27)46-16-14-12-10-9-11-13-15-28(44)45-8/h26-27,29-36H,9-18H2,1-8H3/t26-,27-,29+,30-,31+,32+,33-,34-,35-,36?/m1/s1/i1D,2D,5D,7D
InChIKeyQYQXOJGOJRQCRG-ONZHLRPQSA-N
XLogP1.53
TPSA247.32 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds25
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500810.83
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze methyl 9-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(3R,4S,5S,6R)-3,4,5-tris[(2-deuterioacetyl)oxy]-6-[(2-deuterioacetyl)oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxynonanoate with MolForge

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Related Compounds

methyl 6-[(2S,3R,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-phenylmethoxyoxan-2-yl]oxyhexanoate
CID 10744620
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(5-aminopentoxy)oxan-2-yl]methyl acetate
CID 101189145
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(4-bromobutoxy)oxan-2-yl]methyl acetate
CID 146629301
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-decoxyoxan-2-yl]methyl acetate
CID 11060024
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-octoxyoxan-2-yl]methyl acetate
CID 11081031
methyl 6-[4,5-diacetyloxy-6-(acetyloxymethyl)-3-azidooxan-2-yl]oxyhexanoate
CID 75983292
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(6-iodohexoxy)oxan-2-yl]methyl acetate
CID 11444338
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methoxy]oxan-2-yl]methyl acetate
CID 10416815
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-trimethylsilylbutoxy)oxan-2-yl]methyl acetate
CID 10552566
[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-(12-bromododecoxy)-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 102078033
[(3R,5R)-3,4,5-triacetyloxy-6-(3-hydroxypropoxy)oxan-2-yl]methyl acetate
CID 70911982
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-butoxyoxan-2-yl]methyl acetate
CID 10024165

Frequently Asked Questions

What is the IUPAC name of methyl 9-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(3R,4S,5S,6R)-3,4,5-tris[(2-deuterioacetyl)oxy]-6-[(2-deuterioacetyl)oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxynonanoate?
The IUPAC name of methyl 9-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(3R,4S,5S,6R)-3,4,5-tris[(2-deuterioacetyl)oxy]-6-[(2-deuterioacetyl)oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxynonanoate (CID 139671426) is methyl 9-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(3R,4S,5S,6R)-3,4,5-tris[(2-deuterioacetyl)oxy]-6-[(2-deuterioacetyl)oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxynonanoate.
What is the SMILES notation for methyl 9-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(3R,4S,5S,6R)-3,4,5-tris[(2-deuterioacetyl)oxy]-6-[(2-deuterioacetyl)oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxynonanoate?
The canonical SMILES for methyl 9-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(3R,4S,5S,6R)-3,4,5-tris[(2-deuterioacetyl)oxy]-6-[(2-deuterioacetyl)oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxynonanoate is [2H]CC(=O)OC[C@H]1OC(OC[C@H]2O[C@@H](OCCCCCCCCC(=O)OC)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)[C@H](OC(=O)C[2H])[C@@H](OC(=O)C[2H])[C@H]1OC(=O)C[2H].
What is the InChIKey of methyl 9-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(3R,4S,5S,6R)-3,4,5-tris[(2-deuterioacetyl)oxy]-6-[(2-deuterioacetyl)oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxynonanoate?
The InChIKey is QYQXOJGOJRQCRG-ONZHLRPQSA-N. The full InChI is InChI=1S/C36H54O20/c1-19(37)47-17-26-29(49-20(2)38)32(52-23(5)41)34(54-25(7)43)36(56-26)48-18-27-30(50-21(3)39)31(51-22(4)40)33(53-24(6)42)35(55-27)46-16-14-12-10-9-11-13-15-28(44)45-8/h26-27,29-36H,9-18H2,1-8H3/t26-,27-,29+,30-,31+,32+,33-,34-,35-,36?/m1/s1/i1D,2D,5D,7D.
What are the key properties of methyl 9-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(3R,4S,5S,6R)-3,4,5-tris[(2-deuterioacetyl)oxy]-6-[(2-deuterioacetyl)oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxynonanoate?
methyl 9-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(3R,4S,5S,6R)-3,4,5-tris[(2-deuterioacetyl)oxy]-6-[(2-deuterioacetyl)oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxynonanoate has a molecular weight of 810.83 g/mol, XLogP of 1.53, 25 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(3R,4S,5S,6R)-3,4,5-tris[(2-deuterioacetyl)oxy]-6-[(2-deuterioacetyl)oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxynonanoate is sourced from PubChem (CID 139671426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).