[(2S,3S)-2,3-dibenzoyloxy-3-carboxypropanoyl]oxidanium

C18H15O8+ — CID 162457899

IUPAC[(2S,3S)-2,3-dibenzoyloxy-3-carboxypropanoyl]oxidanium
SMILESO=C(O[C@H](C(=O)O)[C@H](OC(=O)c1ccccc1)C(=O)[OH2+])c1ccccc1
InChIInChI=1S/C18H14O8/c19-15(20)13(25-17(23)11-7-3-1-4-8-11)14(16(21)22)26-18(24)12-9-5-2-6-10-12/h1-10,13-14H,(H,19,20)(H,21,22)/p+1/t13-,14-/m0/s1
InChIKeyYONLFQNRGZXBBF-KBPBESRZSA-O
MW359.31 g/mol
LogP0.77
Rot. Bonds7

About [(2S,3S)-2,3-dibenzoyloxy-3-carboxypropanoyl]oxidanium

[(2S,3S)-2,3-dibenzoyloxy-3-carboxypropanoyl]oxidanium (PubChem CID 162457899) has the molecular formula C18H15O8+ and a molecular weight of 359.31 g/mol. Its IUPAC name is [(2S,3S)-2,3-dibenzoyloxy-3-carboxypropanoyl]oxidanium.

Molecular Properties

Compound Name[(2S,3S)-2,3-dibenzoyloxy-3-carboxypropanoyl]oxidanium
PubChem CID162457899
Molecular FormulaC18H15O8+
Molecular Weight359.31 g/mol
Exact Mass359.08
IUPAC Name[(2S,3S)-2,3-dibenzoyloxy-3-carboxypropanoyl]oxidanium
SMILESO=C(O[C@H](C(=O)O)[C@H](OC(=O)c1ccccc1)C(=O)[OH2+])c1ccccc1
InChIInChI=1S/C18H14O8/c19-15(20)13(25-17(23)11-7-3-1-4-8-11)14(16(21)22)26-18(24)12-9-5-2-6-10-12/h1-10,13-14H,(H,19,20)(H,21,22)/p+1/t13-,14-/m0/s1
InChIKeyYONLFQNRGZXBBF-KBPBESRZSA-O
XLogP0.77
TPSA129.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.31
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S)-2-benzoyloxy-3-carboxyoxybutanedioic acid
CID 171380866
(2R,3R)-2-acetyloxy-3-benzoyloxybutanedioic acid
CID 159363648
2,3-dibenzoyloxy-4-hydroxy-4-oxobutanoate
CID 3250275
2-benzoyloxy-3-hydroxybutanedioic acid;hydrate
CID 70424057
2-amino-3-benzoyloxybutanedioic acid
CID 10198923
2-benzoyloxy-3-(dimethylaminooxy)butanedioic acid
CID 174297742
(2S,3S)-4-anilino-2,3-dibenzoyloxy-4-oxobutanoic acid
CID 41301449
2-(2,3-dibenzoyloxy-3-carboxypropanoyl)oxy-3-hydroxybutanedioic acid
CID 68754438
(2R,3S)-4-(2-benzoylhydrazinyl)-2,3-dibenzoyloxy-4-oxobutanoic acid
CID 41301714
(2R,3R)-2,3-dibenzoyloxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 14143478
(2S,3R)-3-acetyloxy-2-benzoyloxybutanoic acid
CID 132579135
2,3-bis[(4-bromobenzoyl)oxy]butanedioic acid
CID 10301428

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-2,3-dibenzoyloxy-3-carboxypropanoyl]oxidanium?
The IUPAC name of [(2S,3S)-2,3-dibenzoyloxy-3-carboxypropanoyl]oxidanium (CID 162457899) is [(2S,3S)-2,3-dibenzoyloxy-3-carboxypropanoyl]oxidanium.
What is the SMILES notation for [(2S,3S)-2,3-dibenzoyloxy-3-carboxypropanoyl]oxidanium?
The canonical SMILES for [(2S,3S)-2,3-dibenzoyloxy-3-carboxypropanoyl]oxidanium is O=C(O[C@H](C(=O)O)[C@H](OC(=O)c1ccccc1)C(=O)[OH2+])c1ccccc1.
What is the InChIKey of [(2S,3S)-2,3-dibenzoyloxy-3-carboxypropanoyl]oxidanium?
The InChIKey is YONLFQNRGZXBBF-KBPBESRZSA-O. The full InChI is InChI=1S/C18H14O8/c19-15(20)13(25-17(23)11-7-3-1-4-8-11)14(16(21)22)26-18(24)12-9-5-2-6-10-12/h1-10,13-14H,(H,19,20)(H,21,22)/p+1/t13-,14-/m0/s1.
What are the key properties of [(2S,3S)-2,3-dibenzoyloxy-3-carboxypropanoyl]oxidanium?
[(2S,3S)-2,3-dibenzoyloxy-3-carboxypropanoyl]oxidanium has a molecular weight of 359.31 g/mol, XLogP of 0.77, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-2,3-dibenzoyloxy-3-carboxypropanoyl]oxidanium is sourced from PubChem (CID 162457899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).