[(2R,3S,4R,5S)-3,5,6-tribenzoyloxy-2,4-dihydroxyhexyl] benzoate

C34H30O10 — CID 162881363

IUPAC[(2R,3S,4R,5S)-3,5,6-tribenzoyloxy-2,4-dihydroxyhexyl] benzoate
SMILESO=C(OC[C@@H](O)[C@H](OC(=O)c1ccccc1)[C@H](O)[C@H](COC(=O)c1ccccc1)OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C34H30O10/c35-27(21-41-31(37)23-13-5-1-6-14-23)30(44-34(40)26-19-11-4-12-20-26)29(36)28(43-33(39)25-17-9-3-10-18-25)22-42-32(38)24-15-7-2-8-16-24/h1-20,27-30,35-36H,21-22H2/t27-,28+,29-,30+/m1/s1
InChIKeyGGMKTBUVEXAYOW-ATIZSFMBSA-N
MW598.60 g/mol
LogP3.87
Rot. Bonds13

About [(2R,3S,4R,5S)-3,5,6-tribenzoyloxy-2,4-dihydroxyhexyl] benzoate

[(2R,3S,4R,5S)-3,5,6-tribenzoyloxy-2,4-dihydroxyhexyl] benzoate (PubChem CID 162881363) has the molecular formula C34H30O10 and a molecular weight of 598.60 g/mol. Its IUPAC name is [(2R,3S,4R,5S)-3,5,6-tribenzoyloxy-2,4-dihydroxyhexyl] benzoate.

Molecular Properties

Compound Name[(2R,3S,4R,5S)-3,5,6-tribenzoyloxy-2,4-dihydroxyhexyl] benzoate
PubChem CID162881363
Molecular FormulaC34H30O10
Molecular Weight598.60 g/mol
Exact Mass598.18
IUPAC Name[(2R,3S,4R,5S)-3,5,6-tribenzoyloxy-2,4-dihydroxyhexyl] benzoate
SMILESO=C(OC[C@@H](O)[C@H](OC(=O)c1ccccc1)[C@H](O)[C@H](COC(=O)c1ccccc1)OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C34H30O10/c35-27(21-41-31(37)23-13-5-1-6-14-23)30(44-34(40)26-19-11-4-12-20-26)29(36)28(43-33(39)25-17-9-3-10-18-25)22-42-32(38)24-15-7-2-8-16-24/h1-20,27-30,35-36H,21-22H2/t27-,28+,29-,30+/m1/s1
InChIKeyGGMKTBUVEXAYOW-ATIZSFMBSA-N
XLogP3.87
TPSA145.66 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.60
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4S,5R)-2,4,5-tribenzoyloxy-6-ethoxy-3-hydroxy-6-oxohexyl] benzoate
CID 54433659
[(2R,3R,4R,5R)-6-benzoyloxy-2,3,4,5-tetrahydroxyhexyl] benzoate
CID 14018806
[(2S,3R,4S,5R)-6-benzoyloxy-2,3,4,5-tetrahydroxyhexyl] benzoate
CID 24838313
(4-benzoyloxy-2,3-dihydroxybutyl) benzoate
CID 569984
[(2R,3R,4R)-3,4-dibenzoyloxy-2-hydroxy-5-oxopentyl] benzoate
CID 20599066
[(2R,3R,4R)-3,4-dibenzoyloxy-5,5-bis(benzylsulfanyl)-2-hydroxypentyl] benzoate
CID 10941494
[(2S,3R)-2,3-dibenzoyloxy-5-hydroxypentyl] benzoate
CID 71606155
[(2R,3R,4R,5R,6E)-6-amino-2,3,4,5-tetrabenzoyloxy-6-hydroxyiminohexyl] benzoate
CID 10417492
[(2S,3R)-2,3,6-tribenzoyloxy-5-oxohexyl] benzoate
CID 139094575
[(2S,3S,4R)-2,5,5-triacetyloxy-3,4-dibenzoyloxypentyl] benzoate
CID 101473280
[(2S,3S)-3-benzoyloxy-5,5-bis(benzylsulfanyl)-2-hydroxypentyl] benzoate
CID 10721821
[(2R)-4-fluoro-3-formyloxy-2,5-dihydroxypentyl] benzoate
CID 90346841

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5S)-3,5,6-tribenzoyloxy-2,4-dihydroxyhexyl] benzoate?
The IUPAC name of [(2R,3S,4R,5S)-3,5,6-tribenzoyloxy-2,4-dihydroxyhexyl] benzoate (CID 162881363) is [(2R,3S,4R,5S)-3,5,6-tribenzoyloxy-2,4-dihydroxyhexyl] benzoate.
What is the SMILES notation for [(2R,3S,4R,5S)-3,5,6-tribenzoyloxy-2,4-dihydroxyhexyl] benzoate?
The canonical SMILES for [(2R,3S,4R,5S)-3,5,6-tribenzoyloxy-2,4-dihydroxyhexyl] benzoate is O=C(OC[C@@H](O)[C@H](OC(=O)c1ccccc1)[C@H](O)[C@H](COC(=O)c1ccccc1)OC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [(2R,3S,4R,5S)-3,5,6-tribenzoyloxy-2,4-dihydroxyhexyl] benzoate?
The InChIKey is GGMKTBUVEXAYOW-ATIZSFMBSA-N. The full InChI is InChI=1S/C34H30O10/c35-27(21-41-31(37)23-13-5-1-6-14-23)30(44-34(40)26-19-11-4-12-20-26)29(36)28(43-33(39)25-17-9-3-10-18-25)22-42-32(38)24-15-7-2-8-16-24/h1-20,27-30,35-36H,21-22H2/t27-,28+,29-,30+/m1/s1.
What are the key properties of [(2R,3S,4R,5S)-3,5,6-tribenzoyloxy-2,4-dihydroxyhexyl] benzoate?
[(2R,3S,4R,5S)-3,5,6-tribenzoyloxy-2,4-dihydroxyhexyl] benzoate has a molecular weight of 598.60 g/mol, XLogP of 3.87, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5S)-3,5,6-tribenzoyloxy-2,4-dihydroxyhexyl] benzoate is sourced from PubChem (CID 162881363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).