[3-hydroxy-2-methoxy-5-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]phenyl] hydrogen sulfate

C16H16O10S — CID 76956539

IUPAC[3-hydroxy-2-methoxy-5-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]phenyl] hydrogen sulfate
SMILESCOc1c(O)cc([C@H]2Oc3cc(O)cc(O)c3C[C@H]2O)cc1OS(=O)(=O)O
InChIInChI=1S/C16H16O10S/c1-24-16-11(19)2-7(3-14(16)26-27(21,22)23)15-12(20)6-9-10(18)4-8(17)5-13(9)25-15/h2-5,12,15,17-20H,6H2,1H3,(H,21,22,23)/t12-,15-/m1/s1
InChIKeyMXQPVXBIHUDTSP-IUODEOHRSA-N
MW400.36 g/mol
LogP1.03
Rot. Bonds4

About [3-hydroxy-2-methoxy-5-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]phenyl] hydrogen sulfate

[3-hydroxy-2-methoxy-5-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]phenyl] hydrogen sulfate (PubChem CID 76956539) has the molecular formula C16H16O10S and a molecular weight of 400.36 g/mol. Its IUPAC name is [3-hydroxy-2-methoxy-5-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]phenyl] hydrogen sulfate.

Molecular Properties

Compound Name[3-hydroxy-2-methoxy-5-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]phenyl] hydrogen sulfate
PubChem CID76956539
Molecular FormulaC16H16O10S
Molecular Weight400.36 g/mol
Exact Mass400.05
IUPAC Name[3-hydroxy-2-methoxy-5-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]phenyl] hydrogen sulfate
SMILESCOc1c(O)cc([C@H]2Oc3cc(O)cc(O)c3C[C@H]2O)cc1OS(=O)(=O)O
InChIInChI=1S/C16H16O10S/c1-24-16-11(19)2-7(3-14(16)26-27(21,22)23)15-12(20)6-9-10(18)4-8(17)5-13(9)25-15/h2-5,12,15,17-20H,6H2,1H3,(H,21,22,23)/t12-,15-/m1/s1
InChIKeyMXQPVXBIHUDTSP-IUODEOHRSA-N
XLogP1.03
TPSA162.98 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.36
LogP ≤ 51.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[2-methoxy-5-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]phenyl] hydrogen sulfate
CID 71579211
[2-methoxy-4-(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)phenyl] hydrogen sulfate
CID 71251657
[(2R,3R)-3,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-chromen-5-yl] hydrogen sulfate
CID 71579213
2-(4-hydroxy-3,5-dimethoxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
CID 607273
azane;[(2R,3R)-3,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-chromen-5-yl] hydrogen sulfate
CID 71579212
[3,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-chromen-5-yl] hydrogen sulfate
CID 78119649
actinium;(2S,3R)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
CID 59086270
[2-hydroxy-4-[(2R,3S)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]phenyl] acetate
CID 102421449
[2-methoxycarbonyloxy-4-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]phenyl] methyl carbonate
CID 86271617
(2R,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol;(2R,3R)-2-(3,4-dimethoxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol;(2R,3R)-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol;(2R,3R)-2-(4-methoxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol;(2R,3R)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol;(2R,3R)-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
CID 158527508
2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
CID 1203
(2S,3S)-2-(3-hydroxy-4-methylphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
CID 126500545

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-2-methoxy-5-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]phenyl] hydrogen sulfate?
The IUPAC name of [3-hydroxy-2-methoxy-5-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]phenyl] hydrogen sulfate (CID 76956539) is [3-hydroxy-2-methoxy-5-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]phenyl] hydrogen sulfate.
What is the SMILES notation for [3-hydroxy-2-methoxy-5-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]phenyl] hydrogen sulfate?
The canonical SMILES for [3-hydroxy-2-methoxy-5-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]phenyl] hydrogen sulfate is COc1c(O)cc([C@H]2Oc3cc(O)cc(O)c3C[C@H]2O)cc1OS(=O)(=O)O.
What is the InChIKey of [3-hydroxy-2-methoxy-5-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]phenyl] hydrogen sulfate?
The InChIKey is MXQPVXBIHUDTSP-IUODEOHRSA-N. The full InChI is InChI=1S/C16H16O10S/c1-24-16-11(19)2-7(3-14(16)26-27(21,22)23)15-12(20)6-9-10(18)4-8(17)5-13(9)25-15/h2-5,12,15,17-20H,6H2,1H3,(H,21,22,23)/t12-,15-/m1/s1.
What are the key properties of [3-hydroxy-2-methoxy-5-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]phenyl] hydrogen sulfate?
[3-hydroxy-2-methoxy-5-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]phenyl] hydrogen sulfate has a molecular weight of 400.36 g/mol, XLogP of 1.03, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-2-methoxy-5-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]phenyl] hydrogen sulfate is sourced from PubChem (CID 76956539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).