(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-[(2-hydroxynaphthalen-1-yl)diazenyl]phenyl]oxane-3,4,5-triol

C22H22N2O6 — CID 136721058

IUPAC(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-[(2-hydroxynaphthalen-1-yl)diazenyl]phenyl]oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](c2ccc(/N=N/c3c(O)ccc4ccccc34)cc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C22H22N2O6/c25-11-17-19(27)20(28)21(29)22(30-17)13-5-8-14(9-6-13)23-24-18-15-4-2-1-3-12(15)7-10-16(18)26/h1-10,17,19-22,25-29H,11H2/b24-23+/t17-,19-,20+,21-,22+/m1/s1
InChIKeyLKNIUWRNHWLBLI-QBJRUGICSA-N
MW410.43 g/mol
LogP2.48
Rot. Bonds4

About (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-[(2-hydroxynaphthalen-1-yl)diazenyl]phenyl]oxane-3,4,5-triol

(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-[(2-hydroxynaphthalen-1-yl)diazenyl]phenyl]oxane-3,4,5-triol (PubChem CID 136721058) has the molecular formula C22H22N2O6 and a molecular weight of 410.43 g/mol. Its IUPAC name is (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-[(2-hydroxynaphthalen-1-yl)diazenyl]phenyl]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-[(2-hydroxynaphthalen-1-yl)diazenyl]phenyl]oxane-3,4,5-triol
PubChem CID136721058
Molecular FormulaC22H22N2O6
Molecular Weight410.43 g/mol
Exact Mass410.15
IUPAC Name(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-[(2-hydroxynaphthalen-1-yl)diazenyl]phenyl]oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](c2ccc(/N=N/c3c(O)ccc4ccccc34)cc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C22H22N2O6/c25-11-17-19(27)20(28)21(29)22(30-17)13-5-8-14(9-6-13)23-24-18-15-4-2-1-3-12(15)7-10-16(18)26/h1-10,17,19-22,25-29H,11H2/b24-23+/t17-,19-,20+,21-,22+/m1/s1
InChIKeyLKNIUWRNHWLBLI-QBJRUGICSA-N
XLogP2.48
TPSA135.10 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 52.48
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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Related Compounds

(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-[(2-hydroxy-5-methylphenyl)diazenyl]phenyl]oxane-3,4,5-triol
CID 136721055
(3S,6S)-2-(hydroxymethyl)-6-phenyloxane-3,4,5-triol
CID 134968723
ethane;1-phenyldiazenylnaphthalen-2-ol
CID 136657953
2-(hydroxymethyl)-6-[4-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]oxane-3,4,5-triol
CID 123302128
(2S,3R,4R,5S)-2-(4-chlorophenyl)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 175028100
(2R,3R,4R,5S,6S)-2-(4-bromophenyl)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 125425129
1-[(2,3,5,6-tetramethyl-4-phenyldiazenylphenyl)diazenyl]naphthalen-2-ol
CID 135977813
CID 170843851
CID 170843851
carbanylium;4-[(2-hydroxynaphthalen-1-yl)diazenyl]benzenesulfonate
CID 158079681
(2R,3S,4R)-2-(hydroxymethyl)-5-naphthalen-1-yloxolane-3,4-diol;naphthalene
CID 162037384
4-[[4-[(2-hydroxynaphthalen-1-yl)diazenyl]phenyl]diazenyl]-N-oxobenzenesulfonamide
CID 147622226
2-(hydroxymethyl)-6-(4-propan-2-ylphenyl)oxane-3,4,5-triol
CID 70309923

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-[(2-hydroxynaphthalen-1-yl)diazenyl]phenyl]oxane-3,4,5-triol?
The IUPAC name of (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-[(2-hydroxynaphthalen-1-yl)diazenyl]phenyl]oxane-3,4,5-triol (CID 136721058) is (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-[(2-hydroxynaphthalen-1-yl)diazenyl]phenyl]oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-[(2-hydroxynaphthalen-1-yl)diazenyl]phenyl]oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-[(2-hydroxynaphthalen-1-yl)diazenyl]phenyl]oxane-3,4,5-triol is OC[C@H]1O[C@@H](c2ccc(/N=N/c3c(O)ccc4ccccc34)cc2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-[(2-hydroxynaphthalen-1-yl)diazenyl]phenyl]oxane-3,4,5-triol?
The InChIKey is LKNIUWRNHWLBLI-QBJRUGICSA-N. The full InChI is InChI=1S/C22H22N2O6/c25-11-17-19(27)20(28)21(29)22(30-17)13-5-8-14(9-6-13)23-24-18-15-4-2-1-3-12(15)7-10-16(18)26/h1-10,17,19-22,25-29H,11H2/b24-23+/t17-,19-,20+,21-,22+/m1/s1.
What are the key properties of (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-[(2-hydroxynaphthalen-1-yl)diazenyl]phenyl]oxane-3,4,5-triol?
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-[(2-hydroxynaphthalen-1-yl)diazenyl]phenyl]oxane-3,4,5-triol has a molecular weight of 410.43 g/mol, XLogP of 2.48, 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-hydroxynaphthalen-1-yl)diazenyl]phenyl]oxane-3,4,5-triol is sourced from PubChem (CID 136721058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).