[(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl] 2-(3-benzoylphenyl)propanoate;[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] 2-(3-benzoylphenyl)propanoate

C44H52O16 — CID 169442762

IUPAC[(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl] 2-(3-benzoylphenyl)propanoate;[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] 2-(3-benzoylphenyl)propanoate
SMILESCC(C(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO)c1cccc(C(=O)c2ccccc2)c1.CC(C(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c1cccc(C(=O)c2ccccc2)c1
InChIInChI=1S/2C22H26O8/c2*1-13(22(29)30-12-18(25)21(28)20(27)17(24)11-23)15-8-5-9-16(10-15)19(26)14-6-3-2-4-7-14/h2*2-10,13,17-18,20-21,23-25,27-28H,11-12H2,1H3/t13?,17-,18+,20+,21+;13?,17-,18-,20-,21-/m01/s1
InChIKeyNUEBBPMXERWLTG-LYZAYGBWSA-N
MW836.88 g/mol
LogP0.00
Rot. Bonds20

About [(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl] 2-(3-benzoylphenyl)propanoate;[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] 2-(3-benzoylphenyl)propanoate

[(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl] 2-(3-benzoylphenyl)propanoate;[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] 2-(3-benzoylphenyl)propanoate (PubChem CID 169442762) has the molecular formula C44H52O16 and a molecular weight of 836.88 g/mol. Its IUPAC name is [(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl] 2-(3-benzoylphenyl)propanoate;[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] 2-(3-benzoylphenyl)propanoate.

Molecular Properties

Compound Name[(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl] 2-(3-benzoylphenyl)propanoate;[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] 2-(3-benzoylphenyl)propanoate
PubChem CID169442762
Molecular FormulaC44H52O16
Molecular Weight836.88 g/mol
Exact Mass836.33
IUPAC Name[(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl] 2-(3-benzoylphenyl)propanoate;[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] 2-(3-benzoylphenyl)propanoate
SMILESCC(C(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO)c1cccc(C(=O)c2ccccc2)c1.CC(C(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c1cccc(C(=O)c2ccccc2)c1
InChIInChI=1S/2C22H26O8/c2*1-13(22(29)30-12-18(25)21(28)20(27)17(24)11-23)15-8-5-9-16(10-15)19(26)14-6-3-2-4-7-14/h2*2-10,13,17-18,20-21,23-25,27-28H,11-12H2,1H3/t13?,17-,18+,20+,21+;13?,17-,18-,20-,21-/m01/s1
InChIKeyNUEBBPMXERWLTG-LYZAYGBWSA-N
XLogP0.00
TPSA289.04 Ų
H-Bond Donors10
H-Bond Acceptors16
Rotatable Bonds20
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500836.88
LogP ≤ 50.00
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1016

Analyze [(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl] 2-(3-benzoylphenyl)propanoate;[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] 2-(3-benzoylphenyl)propanoate with MolForge

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Related Compounds

3-hydroxybutyl 2-(3-benzoylphenyl)propanoate
CID 129318298
2-chloroethyl (2S)-2-(3-benzoylphenyl)propanoate
CID 101053199
aminoazanium;3-hydroxypropyl 2-(3-benzoylphenyl)propanoate
CID 143520637
propan-2-yl (2S)-2-(3-benzoylphenyl)propanoate
CID 129318918
[2-[2-[2-[2-(3-benzoylphenyl)propanoyloxy]acetyl]oxyethoxy]-2-oxoethyl] 2-(4-benzoylphenyl)propanoate
CID 132939559
2-[2-[(2R)-2-(3-benzoylphenyl)propanoyl]oxyethoxy]acetic acid
CID 124835055
(2S)-2-(3-benzoylphenyl)(113C)propanoic acid
CID 10706176
(2R)-2-(3-benzoylphenyl)propanoic acid;2-(3-benzoylphenyl)propanoic acid
CID 159553712
6-[(2R)-2-(3-benzoylphenyl)propanoyl]oxyhexanoic acid
CID 124835090
2-[2-[2-[2-[2-[(2R)-2-(3-benzoylphenyl)propanoyl]oxyethoxy]acetyl]oxyethoxy]-2-oxoethoxy]ethyl (2S)-2-(3-benzoylphenyl)propanoate
CID 124834995
[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] 2-[4-(2-methylpropyl)phenyl]propanoate
CID 118666387
[(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl] 2-[4-(2-methylpropyl)phenyl]propanoate;[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] 2-[4-(2-methylpropyl)phenyl]propanoate
CID 169442364

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl] 2-(3-benzoylphenyl)propanoate;[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] 2-(3-benzoylphenyl)propanoate?
The IUPAC name of [(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl] 2-(3-benzoylphenyl)propanoate;[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] 2-(3-benzoylphenyl)propanoate (CID 169442762) is [(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl] 2-(3-benzoylphenyl)propanoate;[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] 2-(3-benzoylphenyl)propanoate.
What is the SMILES notation for [(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl] 2-(3-benzoylphenyl)propanoate;[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] 2-(3-benzoylphenyl)propanoate?
The canonical SMILES for [(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl] 2-(3-benzoylphenyl)propanoate;[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] 2-(3-benzoylphenyl)propanoate is CC(C(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO)c1cccc(C(=O)c2ccccc2)c1.CC(C(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c1cccc(C(=O)c2ccccc2)c1.
What is the InChIKey of [(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl] 2-(3-benzoylphenyl)propanoate;[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] 2-(3-benzoylphenyl)propanoate?
The InChIKey is NUEBBPMXERWLTG-LYZAYGBWSA-N. The full InChI is InChI=1S/2C22H26O8/c2*1-13(22(29)30-12-18(25)21(28)20(27)17(24)11-23)15-8-5-9-16(10-15)19(26)14-6-3-2-4-7-14/h2*2-10,13,17-18,20-21,23-25,27-28H,11-12H2,1H3/t13?,17-,18+,20+,21+;13?,17-,18-,20-,21-/m01/s1.
What are the key properties of [(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl] 2-(3-benzoylphenyl)propanoate;[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] 2-(3-benzoylphenyl)propanoate?
[(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl] 2-(3-benzoylphenyl)propanoate;[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] 2-(3-benzoylphenyl)propanoate has a molecular weight of 836.88 g/mol, XLogP of 0.00, 20 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl] 2-(3-benzoylphenyl)propanoate;[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] 2-(3-benzoylphenyl)propanoate is sourced from PubChem (CID 169442762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).