[(2R,3S,4S,5R,6S)-3,4,5-tri(butanoyloxy)-6-methoxyoxan-2-yl]methyl butanoate

C23H38O10 — CID 146662906

IUPAC[(2R,3S,4S,5R,6S)-3,4,5-tri(butanoyloxy)-6-methoxyoxan-2-yl]methyl butanoate
SMILESCCCC(=O)OC[C@H]1O[C@H](OC)[C@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@H]1OC(=O)CCC
InChIInChI=1S/C23H38O10/c1-6-10-16(24)29-14-15-20(31-17(25)11-7-2)21(32-18(26)12-8-3)22(23(28-5)30-15)33-19(27)13-9-4/h15,20-23H,6-14H2,1-5H3/t15-,20+,21+,22-,23+/m1/s1
InChIKeyIBJZBXNEJKAOSD-IQGNASQBSA-N
MW474.55 g/mol
LogP2.84
Rot. Bonds14

About [(2R,3S,4S,5R,6S)-3,4,5-tri(butanoyloxy)-6-methoxyoxan-2-yl]methyl butanoate

[(2R,3S,4S,5R,6S)-3,4,5-tri(butanoyloxy)-6-methoxyoxan-2-yl]methyl butanoate (PubChem CID 146662906) has the molecular formula C23H38O10 and a molecular weight of 474.55 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-3,4,5-tri(butanoyloxy)-6-methoxyoxan-2-yl]methyl butanoate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6S)-3,4,5-tri(butanoyloxy)-6-methoxyoxan-2-yl]methyl butanoate
PubChem CID146662906
Molecular FormulaC23H38O10
Molecular Weight474.55 g/mol
Exact Mass474.25
IUPAC Name[(2R,3S,4S,5R,6S)-3,4,5-tri(butanoyloxy)-6-methoxyoxan-2-yl]methyl butanoate
SMILESCCCC(=O)OC[C@H]1O[C@H](OC)[C@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@H]1OC(=O)CCC
InChIInChI=1S/C23H38O10/c1-6-10-16(24)29-14-15-20(31-17(25)11-7-2)21(32-18(26)12-8-3)22(23(28-5)30-15)33-19(27)13-9-4/h15,20-23H,6-14H2,1-5H3/t15-,20+,21+,22-,23+/m1/s1
InChIKeyIBJZBXNEJKAOSD-IQGNASQBSA-N
XLogP2.84
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.55
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(2R,3S,4S,5R,6S)-3,4,5-tri(butanoyloxy)-6-methoxyoxan-2-yl]methyl butanoate with MolForge

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Related Compounds

[(2R,3S,4S,5R,6R)-3,4,5,6-tetra(butanoyloxy)oxan-2-yl]methyl butanoate
CID 3079328
[(2R,3R,4S,5R,6S)-3,4,5-tri(hexanoyloxy)-6-methoxyoxan-2-yl]methyl hexanoate
CID 2795279
[(2R,3R,4R)-3,4,5-tri(butanoyloxy)oxolan-2-yl]methyl butanoate
CID 130188370
1-O-ethyl 4-O-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis[(4-ethoxy-4-oxobutanoyl)oxy]oxan-2-yl]methyl] butanedioate
CID 10033376
(E)-4-oxo-4-[(2R,3R,4S,5R,6R)-3,4,5-tri(butanoyloxy)-6-(butanoyloxymethyl)oxan-2-yl]oxybut-2-enoic acid
CID 146628735
1-O-methyl 4-O-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetra(butanoyloxy)oxan-2-yl]methyl] (E)-but-2-enedioate
CID 146628887
4-[(3R,4S,5R,6R)-3,4,5-tri(butanoyloxy)-6-(butanoyloxymethyl)oxan-2-yl]oxybutylazanium bromide
CID 156904533
[(3R,4S,6S)-4,5,6-tri(hexanoyloxy)-3-[(2S,4S,5S)-3,4,5-tri(hexanoyloxy)-6-(hexanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl hexanoate
CID 166010184
[(2R,3R,4S,5R,6S)-4,5,6-tri(butanoyloxy)-2-(sulfamoyloxymethyl)oxan-3-yl] butanoate
CID 51349599
[(2R,3S,4S,5R)-5-decanoyloxy-3,4-dihydroxy-6-methoxyoxan-2-yl]methyl decanoate
CID 18650864
[(2R,3R,4S,5R,6S)-5-hexadecanoyloxy-3,4-dihydroxy-6-methoxyoxan-2-yl]methyl hexadecanoate
CID 177385970
[(2R,3R,4S,5S,6S)-3,4,5-tri(butanoyloxy)-6-[(2S,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexoxy]oxan-2-yl]methyl butanoate
CID 90111027

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-3,4,5-tri(butanoyloxy)-6-methoxyoxan-2-yl]methyl butanoate?
The IUPAC name of [(2R,3S,4S,5R,6S)-3,4,5-tri(butanoyloxy)-6-methoxyoxan-2-yl]methyl butanoate (CID 146662906) is [(2R,3S,4S,5R,6S)-3,4,5-tri(butanoyloxy)-6-methoxyoxan-2-yl]methyl butanoate.
What is the SMILES notation for [(2R,3S,4S,5R,6S)-3,4,5-tri(butanoyloxy)-6-methoxyoxan-2-yl]methyl butanoate?
The canonical SMILES for [(2R,3S,4S,5R,6S)-3,4,5-tri(butanoyloxy)-6-methoxyoxan-2-yl]methyl butanoate is CCCC(=O)OC[C@H]1O[C@H](OC)[C@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@H]1OC(=O)CCC.
What is the InChIKey of [(2R,3S,4S,5R,6S)-3,4,5-tri(butanoyloxy)-6-methoxyoxan-2-yl]methyl butanoate?
The InChIKey is IBJZBXNEJKAOSD-IQGNASQBSA-N. The full InChI is InChI=1S/C23H38O10/c1-6-10-16(24)29-14-15-20(31-17(25)11-7-2)21(32-18(26)12-8-3)22(23(28-5)30-15)33-19(27)13-9-4/h15,20-23H,6-14H2,1-5H3/t15-,20+,21+,22-,23+/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6S)-3,4,5-tri(butanoyloxy)-6-methoxyoxan-2-yl]methyl butanoate?
[(2R,3S,4S,5R,6S)-3,4,5-tri(butanoyloxy)-6-methoxyoxan-2-yl]methyl butanoate has a molecular weight of 474.55 g/mol, XLogP of 2.84, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6S)-3,4,5-tri(butanoyloxy)-6-methoxyoxan-2-yl]methyl butanoate is sourced from PubChem (CID 146662906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).