(2R,3R,4S,5S,6S,7Z,8E)-7,8-bis(phenylhydrazinylidene)octane-1,2,3,4,5,6-hexol

C20H26N4O6 — CID 98502367

IUPAC(2R,3R,4S,5S,6S,7Z,8E)-7,8-bis(phenylhydrazinylidene)octane-1,2,3,4,5,6-hexol
SMILESOC[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)C(/C=N/Nc1ccccc1)=N\Nc1ccccc1
InChIInChI=1S/C20H26N4O6/c25-12-16(26)18(28)20(30)19(29)17(27)15(24-23-14-9-5-2-6-10-14)11-21-22-13-7-3-1-4-8-13/h1-11,16-20,22-23,25-30H,12H2/b21-11+,24-15-/t16-,17+,18-,19+,20-/m1/s1
InChIKeyJERMDAVQYBUDDH-KJYCYCJSSA-N
MW418.45 g/mol
LogP-0.65
Rot. Bonds11

About (2R,3R,4S,5S,6S,7Z,8E)-7,8-bis(phenylhydrazinylidene)octane-1,2,3,4,5,6-hexol

(2R,3R,4S,5S,6S,7Z,8E)-7,8-bis(phenylhydrazinylidene)octane-1,2,3,4,5,6-hexol (PubChem CID 98502367) has the molecular formula C20H26N4O6 and a molecular weight of 418.45 g/mol. Its IUPAC name is (2R,3R,4S,5S,6S,7Z,8E)-7,8-bis(phenylhydrazinylidene)octane-1,2,3,4,5,6-hexol.

Molecular Properties

Compound Name(2R,3R,4S,5S,6S,7Z,8E)-7,8-bis(phenylhydrazinylidene)octane-1,2,3,4,5,6-hexol
PubChem CID98502367
Molecular FormulaC20H26N4O6
Molecular Weight418.45 g/mol
Exact Mass418.19
IUPAC Name(2R,3R,4S,5S,6S,7Z,8E)-7,8-bis(phenylhydrazinylidene)octane-1,2,3,4,5,6-hexol
SMILESOC[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)C(/C=N/Nc1ccccc1)=N\Nc1ccccc1
InChIInChI=1S/C20H26N4O6/c25-12-16(26)18(28)20(30)19(29)17(27)15(24-23-14-9-5-2-6-10-14)11-21-22-13-7-3-1-4-8-13/h1-11,16-20,22-23,25-30H,12H2/b21-11+,24-15-/t16-,17+,18-,19+,20-/m1/s1
InChIKeyJERMDAVQYBUDDH-KJYCYCJSSA-N
XLogP-0.65
TPSA170.16 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.45
LogP ≤ 5-0.65
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R,3R,4S,5E,6Z)-5,6-bis(phenylhydrazinylidene)hexane-1,2,3,4-tetrol
CID 7658673
(2R,3R,4E,5Z)-4,5-bis(phenylhydrazinylidene)pentane-1,2,3-triol
CID 6409663
(2S,4E)-3,4-bis(phenylhydrazinylidene)butane-1,2-diol
CID 72710757
(1Z,2Z,3S,4S,5S)-5-methoxy-1,2-bis(phenylhydrazinylidene)hexane-3,4-diol
CID 170858139
(5Z)-6-imino-5-(phenylhydrazinylidene)hexane-1,2,3,4-tetrol
CID 88918747
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(5E,6E)-1,2,4-trihydroxy-5,6-bis(phenylhydrazinylidene)hexan-3-yl]oxyoxane-3,4,5-triol
CID 172951280
2-[(2Z)-2-[(2E,3S,4S,5R)-3,4,5,6-tetrahydroxy-2-[(4-oxo-3H-quinazolin-2-yl)hydrazinylidene]hexylidene]hydrazinyl]-3H-quinazolin-4-one
CID 136702275
(2S,3R,4R,5R,6R)-2,3,4,5,6,7-hexahydroxy-N-phenylheptanamide
CID 7921985
(2E)-N'-anilino-2-(phenylhydrazinylidene)ethanimidamide
CID 15309595
(1E,2E)-N-phenyl-2-(phenylhydrazinylidene)ethanehydrazonoyl chloride
CID 134879796
(2S,3S,4R,5S)-2,3,4,5,6-pentahydroxy-N-[(Z)-(2-hydroxyphenyl)methylideneamino]hexanamide
CID 136810471
hexane-1,2,3,4,5,6-hexol;phenylcarbamic acid
CID 54607151

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S,6S,7Z,8E)-7,8-bis(phenylhydrazinylidene)octane-1,2,3,4,5,6-hexol?
The IUPAC name of (2R,3R,4S,5S,6S,7Z,8E)-7,8-bis(phenylhydrazinylidene)octane-1,2,3,4,5,6-hexol (CID 98502367) is (2R,3R,4S,5S,6S,7Z,8E)-7,8-bis(phenylhydrazinylidene)octane-1,2,3,4,5,6-hexol.
What is the SMILES notation for (2R,3R,4S,5S,6S,7Z,8E)-7,8-bis(phenylhydrazinylidene)octane-1,2,3,4,5,6-hexol?
The canonical SMILES for (2R,3R,4S,5S,6S,7Z,8E)-7,8-bis(phenylhydrazinylidene)octane-1,2,3,4,5,6-hexol is OC[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)C(/C=N/Nc1ccccc1)=N\Nc1ccccc1.
What is the InChIKey of (2R,3R,4S,5S,6S,7Z,8E)-7,8-bis(phenylhydrazinylidene)octane-1,2,3,4,5,6-hexol?
The InChIKey is JERMDAVQYBUDDH-KJYCYCJSSA-N. The full InChI is InChI=1S/C20H26N4O6/c25-12-16(26)18(28)20(30)19(29)17(27)15(24-23-14-9-5-2-6-10-14)11-21-22-13-7-3-1-4-8-13/h1-11,16-20,22-23,25-30H,12H2/b21-11+,24-15-/t16-,17+,18-,19+,20-/m1/s1.
What are the key properties of (2R,3R,4S,5S,6S,7Z,8E)-7,8-bis(phenylhydrazinylidene)octane-1,2,3,4,5,6-hexol?
(2R,3R,4S,5S,6S,7Z,8E)-7,8-bis(phenylhydrazinylidene)octane-1,2,3,4,5,6-hexol has a molecular weight of 418.45 g/mol, XLogP of -0.65, 11 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S,6S,7Z,8E)-7,8-bis(phenylhydrazinylidene)octane-1,2,3,4,5,6-hexol is sourced from PubChem (CID 98502367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).