(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-[(2-hydroxy-5-methylphenyl)diazenyl]phenyl]oxane-3,4,5-triol

C19H22N2O6 — CID 136721055

IUPAC(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-[(2-hydroxy-5-methylphenyl)diazenyl]phenyl]oxane-3,4,5-triol
SMILESCc1ccc(O)c(/N=N/c2ccc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)c1
InChIInChI=1S/C19H22N2O6/c1-10-2-7-14(23)13(8-10)21-20-12-5-3-11(4-6-12)19-18(26)17(25)16(24)15(9-22)27-19/h2-8,15-19,22-26H,9H2,1H3/b21-20+/t15-,16-,17+,18-,19+/m1/s1
InChIKeyHPWMVANQGYQWFO-QKIZPOPRSA-N
MW374.39 g/mol
LogP1.63
Rot. Bonds4

About (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-[(2-hydroxy-5-methylphenyl)diazenyl]phenyl]oxane-3,4,5-triol

(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-[(2-hydroxy-5-methylphenyl)diazenyl]phenyl]oxane-3,4,5-triol (PubChem CID 136721055) has the molecular formula C19H22N2O6 and a molecular weight of 374.39 g/mol. Its IUPAC name is (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-[(2-hydroxy-5-methylphenyl)diazenyl]phenyl]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-[(2-hydroxy-5-methylphenyl)diazenyl]phenyl]oxane-3,4,5-triol
PubChem CID136721055
Molecular FormulaC19H22N2O6
Molecular Weight374.39 g/mol
Exact Mass374.15
IUPAC Name(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-[(2-hydroxy-5-methylphenyl)diazenyl]phenyl]oxane-3,4,5-triol
SMILESCc1ccc(O)c(/N=N/c2ccc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)c1
InChIInChI=1S/C19H22N2O6/c1-10-2-7-14(23)13(8-10)21-20-12-5-3-11(4-6-12)19-18(26)17(25)16(24)15(9-22)27-19/h2-8,15-19,22-26H,9H2,1H3/b21-20+/t15-,16-,17+,18-,19+/m1/s1
InChIKeyHPWMVANQGYQWFO-QKIZPOPRSA-N
XLogP1.63
TPSA135.10 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.39
LogP ≤ 51.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-[(2-hydroxy-5-methylphenyl)diazenyl]phenyl]oxane-3,4,5-triol?
The IUPAC name of (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-[(2-hydroxy-5-methylphenyl)diazenyl]phenyl]oxane-3,4,5-triol (CID 136721055) is (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-[(2-hydroxy-5-methylphenyl)diazenyl]phenyl]oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-[(2-hydroxy-5-methylphenyl)diazenyl]phenyl]oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-[(2-hydroxy-5-methylphenyl)diazenyl]phenyl]oxane-3,4,5-triol is Cc1ccc(O)c(/N=N/c2ccc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)c1.
What is the InChIKey of (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-[(2-hydroxy-5-methylphenyl)diazenyl]phenyl]oxane-3,4,5-triol?
The InChIKey is HPWMVANQGYQWFO-QKIZPOPRSA-N. The full InChI is InChI=1S/C19H22N2O6/c1-10-2-7-14(23)13(8-10)21-20-12-5-3-11(4-6-12)19-18(26)17(25)16(24)15(9-22)27-19/h2-8,15-19,22-26H,9H2,1H3/b21-20+/t15-,16-,17+,18-,19+/m1/s1.
What are the key properties of (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-[(2-hydroxy-5-methylphenyl)diazenyl]phenyl]oxane-3,4,5-triol?
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-[(2-hydroxy-5-methylphenyl)diazenyl]phenyl]oxane-3,4,5-triol has a molecular weight of 374.39 g/mol, XLogP of 1.63, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-[(2-hydroxy-5-methylphenyl)diazenyl]phenyl]oxane-3,4,5-triol is sourced from PubChem (CID 136721055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).