(2R,4S,5R,6R)-2,4,5,6,7-pentahydroxy-3-oxo-N'-phenylheptanehydrazide

C13H18N2O7 — CID 98572843

IUPAC(2R,4S,5R,6R)-2,4,5,6,7-pentahydroxy-3-oxo-N'-phenylheptanehydrazide
SMILESO=C(NNc1ccccc1)[C@H](O)C(=O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C13H18N2O7/c16-6-8(17)9(18)10(19)11(20)12(21)13(22)15-14-7-4-2-1-3-5-7/h1-5,8-10,12,14,16-19,21H,6H2,(H,15,22)/t8-,9-,10+,12-/m1/s1
InChIKeyNNEITPLYIQNYFI-MWGHHZFTSA-N
MW314.29 g/mol
LogP-2.87
Rot. Bonds8

About (2R,4S,5R,6R)-2,4,5,6,7-pentahydroxy-3-oxo-N'-phenylheptanehydrazide

(2R,4S,5R,6R)-2,4,5,6,7-pentahydroxy-3-oxo-N'-phenylheptanehydrazide (PubChem CID 98572843) has the molecular formula C13H18N2O7 and a molecular weight of 314.29 g/mol. Its IUPAC name is (2R,4S,5R,6R)-2,4,5,6,7-pentahydroxy-3-oxo-N'-phenylheptanehydrazide.

Molecular Properties

Compound Name(2R,4S,5R,6R)-2,4,5,6,7-pentahydroxy-3-oxo-N'-phenylheptanehydrazide
PubChem CID98572843
Molecular FormulaC13H18N2O7
Molecular Weight314.29 g/mol
Exact Mass314.11
IUPAC Name(2R,4S,5R,6R)-2,4,5,6,7-pentahydroxy-3-oxo-N'-phenylheptanehydrazide
SMILESO=C(NNc1ccccc1)[C@H](O)C(=O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C13H18N2O7/c16-6-8(17)9(18)10(19)11(20)12(21)13(22)15-14-7-4-2-1-3-5-7/h1-5,8-10,12,14,16-19,21H,6H2,(H,15,22)/t8-,9-,10+,12-/m1/s1
InChIKeyNNEITPLYIQNYFI-MWGHHZFTSA-N
XLogP-2.87
TPSA159.35 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.29
LogP ≤ 5-2.87
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2R,4R,5R,6R)-2,4,5,6,7-pentahydroxy-3-oxo-N'-phenylheptanehydrazide
CID 92532681
(2R,3R,4R)-2,3,4,5-tetrahydroxy-N-phenylpentanamide
CID 54295332
(2S,3R,4R,5R,6R)-2,3,4,5,6,7-hexahydroxy-N-phenylheptanamide
CID 7921985
(2S,3R,4R)-2,3,4,5-tetrahydroxy-N'-(3-methoxyphenyl)pentanehydrazide
CID 131874259
hexane-1,2,3,4,5,6-hexol;phenylcarbamic acid
CID 54607151
(2R,3S,4S,5R)-2,3,4,5-tetrahydroxy-N'-phenylhexanehydrazide
CID 131873051
(2R,3R,4R,6R,7R,8S)-1,2,3,4,6,7,8,9-octahydroxynonan-5-one
CID 54572556
2-[(2R)-2-hydroxypropyl]-1-N',3-N'-diphenylpropanedihydrazide
CID 1239861
(2R,3R,4R)-N-(4-aminophenyl)-2,3,4,5-tetrahydroxypentanamide
CID 54431167
(3R,4S,5R)-3,4,5,6-tetrahydroxy-1-methoxy-1-phenylhexan-2-one
CID 54041421
(5Z)-6-imino-5-(phenylhydrazinylidene)hexane-1,2,3,4-tetrol
CID 88918747
2,3-dihydroxy-N-phenylpropanamide;hydrate
CID 141005572

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5R,6R)-2,4,5,6,7-pentahydroxy-3-oxo-N'-phenylheptanehydrazide?
The IUPAC name of (2R,4S,5R,6R)-2,4,5,6,7-pentahydroxy-3-oxo-N'-phenylheptanehydrazide (CID 98572843) is (2R,4S,5R,6R)-2,4,5,6,7-pentahydroxy-3-oxo-N'-phenylheptanehydrazide.
What is the SMILES notation for (2R,4S,5R,6R)-2,4,5,6,7-pentahydroxy-3-oxo-N'-phenylheptanehydrazide?
The canonical SMILES for (2R,4S,5R,6R)-2,4,5,6,7-pentahydroxy-3-oxo-N'-phenylheptanehydrazide is O=C(NNc1ccccc1)[C@H](O)C(=O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of (2R,4S,5R,6R)-2,4,5,6,7-pentahydroxy-3-oxo-N'-phenylheptanehydrazide?
The InChIKey is NNEITPLYIQNYFI-MWGHHZFTSA-N. The full InChI is InChI=1S/C13H18N2O7/c16-6-8(17)9(18)10(19)11(20)12(21)13(22)15-14-7-4-2-1-3-5-7/h1-5,8-10,12,14,16-19,21H,6H2,(H,15,22)/t8-,9-,10+,12-/m1/s1.
What are the key properties of (2R,4S,5R,6R)-2,4,5,6,7-pentahydroxy-3-oxo-N'-phenylheptanehydrazide?
(2R,4S,5R,6R)-2,4,5,6,7-pentahydroxy-3-oxo-N'-phenylheptanehydrazide has a molecular weight of 314.29 g/mol, XLogP of -2.87, 8 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5R,6R)-2,4,5,6,7-pentahydroxy-3-oxo-N'-phenylheptanehydrazide is sourced from PubChem (CID 98572843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).