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

C26H42O11 — CID 3079328

IUPAC[(2R,3S,4S,5R,6R)-3,4,5,6-tetra(butanoyloxy)oxan-2-yl]methyl butanoate
SMILESCCCC(=O)OC[C@H]1O[C@H](OC(=O)CCC)[C@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@H]1OC(=O)CCC
InChIInChI=1S/C26H42O11/c1-6-11-18(27)32-16-17-23(34-19(28)12-7-2)24(35-20(29)13-8-3)25(36-21(30)14-9-4)26(33-17)37-22(31)15-10-5/h17,23-26H,6-16H2,1-5H3/t17-,23+,24+,25-,26-/m1/s1
InChIKeyURBLVNWOCAGFPV-JKYBTISASA-N
MW530.61 g/mol
LogP3.53
Rot. Bonds16

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

[(2R,3S,4S,5R,6R)-3,4,5,6-tetra(butanoyloxy)oxan-2-yl]methyl butanoate (PubChem CID 3079328) has the molecular formula C26H42O11 and a molecular weight of 530.61 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-3,4,5,6-tetra(butanoyloxy)oxan-2-yl]methyl butanoate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6R)-3,4,5,6-tetra(butanoyloxy)oxan-2-yl]methyl butanoate
PubChem CID3079328
Molecular FormulaC26H42O11
Molecular Weight530.61 g/mol
Exact Mass530.27
IUPAC Name[(2R,3S,4S,5R,6R)-3,4,5,6-tetra(butanoyloxy)oxan-2-yl]methyl butanoate
SMILESCCCC(=O)OC[C@H]1O[C@H](OC(=O)CCC)[C@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@H]1OC(=O)CCC
InChIInChI=1S/C26H42O11/c1-6-11-18(27)32-16-17-23(34-19(28)12-7-2)24(35-20(29)13-8-3)25(36-21(30)14-9-4)26(33-17)37-22(31)15-10-5/h17,23-26H,6-16H2,1-5H3/t17-,23+,24+,25-,26-/m1/s1
InChIKeyURBLVNWOCAGFPV-JKYBTISASA-N
XLogP3.53
TPSA140.73 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.61
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R,3R,4R)-3,4,5-tri(butanoyloxy)oxolan-2-yl]methyl butanoate
CID 130188370
[(2R,3S,4S,5R,6S)-3,4,5-tri(butanoyloxy)-6-methoxyoxan-2-yl]methyl butanoate
CID 146662906
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
[(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
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
[(2R,3R,4S,5R,6S)-3,4,5-tri(hexanoyloxy)-6-methoxyoxan-2-yl]methyl hexanoate
CID 2795279
4-[(3R,4S,5R,6R)-3,4,5-tri(butanoyloxy)-6-(butanoyloxymethyl)oxan-2-yl]oxybutylazanium bromide
CID 156904533
[(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
[(2R,4S,5S)-2-[4-(dimethylamino)butanoyloxymethyl]-4,5-di(octadecanoyloxy)oxolan-3-yl] octadecanoate
CID 165379744
[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] pentanoate
CID 102382284

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6R)-3,4,5,6-tetra(butanoyloxy)oxan-2-yl]methyl butanoate?
The IUPAC name of [(2R,3S,4S,5R,6R)-3,4,5,6-tetra(butanoyloxy)oxan-2-yl]methyl butanoate (CID 3079328) is [(2R,3S,4S,5R,6R)-3,4,5,6-tetra(butanoyloxy)oxan-2-yl]methyl butanoate.
What is the SMILES notation for [(2R,3S,4S,5R,6R)-3,4,5,6-tetra(butanoyloxy)oxan-2-yl]methyl butanoate?
The canonical SMILES for [(2R,3S,4S,5R,6R)-3,4,5,6-tetra(butanoyloxy)oxan-2-yl]methyl butanoate is CCCC(=O)OC[C@H]1O[C@H](OC(=O)CCC)[C@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@H]1OC(=O)CCC.
What is the InChIKey of [(2R,3S,4S,5R,6R)-3,4,5,6-tetra(butanoyloxy)oxan-2-yl]methyl butanoate?
The InChIKey is URBLVNWOCAGFPV-JKYBTISASA-N. The full InChI is InChI=1S/C26H42O11/c1-6-11-18(27)32-16-17-23(34-19(28)12-7-2)24(35-20(29)13-8-3)25(36-21(30)14-9-4)26(33-17)37-22(31)15-10-5/h17,23-26H,6-16H2,1-5H3/t17-,23+,24+,25-,26-/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6R)-3,4,5,6-tetra(butanoyloxy)oxan-2-yl]methyl butanoate?
[(2R,3S,4S,5R,6R)-3,4,5,6-tetra(butanoyloxy)oxan-2-yl]methyl butanoate has a molecular weight of 530.61 g/mol, XLogP of 3.53, 16 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6R)-3,4,5,6-tetra(butanoyloxy)oxan-2-yl]methyl butanoate is sourced from PubChem (CID 3079328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).