(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

C24H32N4O9 — CID 172951280

IUPAC(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
SMILESOCC(O)C(O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(O)C(/C=N/Nc1ccccc1)=N/Nc1ccccc1
InChIInChI=1S/C24H32N4O9/c29-12-17(31)23(37-24-22(35)21(34)20(33)18(13-30)36-24)19(32)16(28-27-15-9-5-2-6-10-15)11-25-26-14-7-3-1-4-8-14/h1-11,17-24,26-27,29-35H,12-13H2/b25-11+,28-16+/t17?,18-,19?,20+,21+,22-,23?,24+/m1/s1
InChIKeyLWAPQFZLIABRHT-RXDKRCALSA-N
MW520.54 g/mol
LogP-1.55
Rot. Bonds12

About (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

(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 (PubChem CID 172951280) has the molecular formula C24H32N4O9 and a molecular weight of 520.54 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID172951280
Molecular FormulaC24H32N4O9
Molecular Weight520.54 g/mol
Exact Mass520.22
IUPAC Name(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
SMILESOCC(O)C(O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(O)C(/C=N/Nc1ccccc1)=N/Nc1ccccc1
InChIInChI=1S/C24H32N4O9/c29-12-17(31)23(37-24-22(35)21(34)20(33)18(13-30)36-24)19(32)16(28-27-15-9-5-2-6-10-15)11-25-26-14-7-3-1-4-8-14/h1-11,17-24,26-27,29-35H,12-13H2/b25-11+,28-16+/t17?,18-,19?,20+,21+,22-,23?,24+/m1/s1
InChIKeyLWAPQFZLIABRHT-RXDKRCALSA-N
XLogP-1.55
TPSA208.85 Ų
H-Bond Donors9
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500520.54
LogP ≤ 5-1.55
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(2R,3R,4S,5E,6Z)-5,6-bis(phenylhydrazinylidene)hexane-1,2,3,4-tetrol
CID 7658673
(3S,5R)-3,5,6-trihydroxy-1-(4-methylanilino)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-one
CID 58709681
(2S,4R)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentane-1,2,4,5-tetrol
CID 121434245
(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-N-(1-phenylprop-2-enyl)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide
CID 67534478
(2S,4E)-3,4-bis(phenylhydrazinylidene)butane-1,2-diol
CID 72710757
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R,3S,4S)-1,4,5-trihydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentan-2-yl]oxyoxane-3,4,5-triol
CID 91844993
(3S,4R)-4-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,5,6-pentol
CID 59574112
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-(1,2,4-trihydroxypentan-3-yloxy)oxane-3,4,5-triol
CID 18639325
(2S,3R,4R,5R)-4-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,5,6-pentol
CID 59476548
(2S,3R,4R,5S)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,5,6-pentol
CID 97050132
(3R,4S,5R)-3,5,6-trihydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanal
CID 21155520
(2S,3R,4S,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoic acid
CID 134715556

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is OCC(O)C(O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(O)C(/C=N/Nc1ccccc1)=N/Nc1ccccc1.
What is the InChIKey of (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?
The InChIKey is LWAPQFZLIABRHT-RXDKRCALSA-N. The full InChI is InChI=1S/C24H32N4O9/c29-12-17(31)23(37-24-22(35)21(34)20(33)18(13-30)36-24)19(32)16(28-27-15-9-5-2-6-10-15)11-25-26-14-7-3-1-4-8-14/h1-11,17-24,26-27,29-35H,12-13H2/b25-11+,28-16+/t17?,18-,19?,20+,21+,22-,23?,24+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 520.54 g/mol, XLogP of -1.55, 12 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 172951280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).