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

C13H17NO8 — CID 175427667

IUPAC[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] 4-aminobenzoate
SMILESNc1ccc(C(=O)OC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)cc1
InChIInChI=1S/C13H17NO8/c14-7-3-1-6(2-4-7)12(20)22-13(21)11(19)10(18)9(17)8(16)5-15/h1-4,8-11,15-19H,5,14H2/t8-,9-,10+,11-/m1/s1
InChIKeyMULRSTXXGMMMOD-CHWFTXMASA-N
MW315.28 g/mol
LogP-2.61
Rot. Bonds6

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

[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] 4-aminobenzoate (PubChem CID 175427667) has the molecular formula C13H17NO8 and a molecular weight of 315.28 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] 4-aminobenzoate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] 4-aminobenzoate
PubChem CID175427667
Molecular FormulaC13H17NO8
Molecular Weight315.28 g/mol
Exact Mass315.10
IUPAC Name[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] 4-aminobenzoate
SMILESNc1ccc(C(=O)OC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)cc1
InChIInChI=1S/C13H17NO8/c14-7-3-1-6(2-4-7)12(20)22-13(21)11(19)10(18)9(17)8(16)5-15/h1-4,8-11,15-19H,5,14H2/t8-,9-,10+,11-/m1/s1
InChIKeyMULRSTXXGMMMOD-CHWFTXMASA-N
XLogP-2.61
TPSA170.54 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.28
LogP ≤ 5-2.61
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

(4-aminophenyl) (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 141212230
[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 174757733
sodium;hydride;[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 173465428
[4-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]oxyphenyl] (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 67241631
[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] 2-acetyloxybenzoate
CID 174531391
[3-(2,3-dihydroxypropoxy)-2-hydroxypropyl] 4-aminobenzoate
CID 101131908
2-methylprop-2-enoyl (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 139489629
methyl (2S,3R,4R)-2,3,4,5,6-pentahydroxyhexanoate
CID 122443560
sodium;hydride;[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]oxymethanedithioic acid
CID 173307114
[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl] (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 90401514
ethyl (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 54218815
ethyl (2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 54218813

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] 4-aminobenzoate?
The IUPAC name of [(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] 4-aminobenzoate (CID 175427667) is [(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] 4-aminobenzoate.
What is the SMILES notation for [(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] 4-aminobenzoate?
The canonical SMILES for [(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] 4-aminobenzoate is Nc1ccc(C(=O)OC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)cc1.
What is the InChIKey of [(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] 4-aminobenzoate?
The InChIKey is MULRSTXXGMMMOD-CHWFTXMASA-N. The full InChI is InChI=1S/C13H17NO8/c14-7-3-1-6(2-4-7)12(20)22-13(21)11(19)10(18)9(17)8(16)5-15/h1-4,8-11,15-19H,5,14H2/t8-,9-,10+,11-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] 4-aminobenzoate?
[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] 4-aminobenzoate has a molecular weight of 315.28 g/mol, XLogP of -2.61, 6 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] 4-aminobenzoate is sourced from PubChem (CID 175427667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).