[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] 2-acetyloxybenzoate

C15H18O10 — CID 174531391

IUPAC[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] 2-acetyloxybenzoate
SMILESCC(=O)Oc1ccccc1C(=O)OC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C15H18O10/c1-7(17)24-10-5-3-2-4-8(10)14(22)25-15(23)13(21)12(20)11(19)9(18)6-16/h2-5,9,11-13,16,18-21H,6H2,1H3/t9-,11-,12+,13-/m1/s1
InChIKeyOHBSJNZFPBWLDM-FOUMNBMASA-N
MW358.30 g/mol
LogP-2.27
Rot. Bonds7

About [(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] 2-acetyloxybenzoate

[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] 2-acetyloxybenzoate (PubChem CID 174531391) has the molecular formula C15H18O10 and a molecular weight of 358.30 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] 2-acetyloxybenzoate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] 2-acetyloxybenzoate
PubChem CID174531391
Molecular FormulaC15H18O10
Molecular Weight358.30 g/mol
Exact Mass358.09
IUPAC Name[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] 2-acetyloxybenzoate
SMILESCC(=O)Oc1ccccc1C(=O)OC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C15H18O10/c1-7(17)24-10-5-3-2-4-8(10)14(22)25-15(23)13(21)12(20)11(19)9(18)6-16/h2-5,9,11-13,16,18-21H,6H2,1H3/t9-,11-,12+,13-/m1/s1
InChIKeyOHBSJNZFPBWLDM-FOUMNBMASA-N
XLogP-2.27
TPSA170.82 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.30
LogP ≤ 5-2.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] 2-acetyloxybenzoate with MolForge

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Related Compounds

(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-1-(2-methoxyphenyl)hexan-1-one
CID 118952443
ethyl 2-acetyloxybenzoate;hydrochloride
CID 168984732
2-acetyloxyethyl 2-acetyloxybenzoate
CID 91699041
[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 174757733
6-(2-acetyloxybenzoyl)oxyhexyl 2-acetyloxybenzoate
CID 18720465
[2-(2-hydroxyacetyl)phenyl] acetate
CID 101117820
sodium;hydride;[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 173465428
2-(2-acetyloxybenzoyl)oxyethyl-diethylazanium
CID 140799841
2-[2-(2-acetyloxybenzoyl)oxybenzoyl]oxybenzoic acid
CID 67421543
[2-(2-aminoacetyl)phenyl] acetate
CID 129189924
4-oxopentyl 2-acetyloxybenzoate
CID 89129205
[2-(3-methyl-2-methylidenebutyl)phenyl] 2-acetyloxybenzoate
CID 165014621

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] 2-acetyloxybenzoate?
The IUPAC name of [(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] 2-acetyloxybenzoate (CID 174531391) is [(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] 2-acetyloxybenzoate.
What is the SMILES notation for [(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] 2-acetyloxybenzoate?
The canonical SMILES for [(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] 2-acetyloxybenzoate is CC(=O)Oc1ccccc1C(=O)OC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of [(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] 2-acetyloxybenzoate?
The InChIKey is OHBSJNZFPBWLDM-FOUMNBMASA-N. The full InChI is InChI=1S/C15H18O10/c1-7(17)24-10-5-3-2-4-8(10)14(22)25-15(23)13(21)12(20)11(19)9(18)6-16/h2-5,9,11-13,16,18-21H,6H2,1H3/t9-,11-,12+,13-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] 2-acetyloxybenzoate?
[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] 2-acetyloxybenzoate has a molecular weight of 358.30 g/mol, XLogP of -2.27, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] 2-acetyloxybenzoate is sourced from PubChem (CID 174531391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).