azane;[(2R,3R)-3,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-chromen-5-yl] hydrogen sulfate

C16H19NO9S — CID 71579212

IUPACazane;[(2R,3R)-3,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-chromen-5-yl] hydrogen sulfate
SMILESCOc1ccc([C@H]2Oc3cc(O)cc(OS(=O)(=O)O)c3C[C@H]2O)cc1O.N
InChIInChI=1S/C16H16O9S.H3N/c1-23-13-3-2-8(4-11(13)18)16-12(19)7-10-14(24-16)5-9(17)6-15(10)25-26(20,21)22;/h2-6,12,16-19H,7H2,1H3,(H,20,21,22);1H3/t12-,16-;/m1./s1
InChIKeyDMHMXIAFPSXRQR-VQZRABBESA-N
MW401.39 g/mol
LogP1.49
Rot. Bonds4

About azane;[(2R,3R)-3,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-chromen-5-yl] hydrogen sulfate

azane;[(2R,3R)-3,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-chromen-5-yl] hydrogen sulfate (PubChem CID 71579212) has the molecular formula C16H19NO9S and a molecular weight of 401.39 g/mol. Its IUPAC name is azane;[(2R,3R)-3,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-chromen-5-yl] hydrogen sulfate.

Molecular Properties

Compound Nameazane;[(2R,3R)-3,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-chromen-5-yl] hydrogen sulfate
PubChem CID71579212
Molecular FormulaC16H19NO9S
Molecular Weight401.39 g/mol
Exact Mass401.08
IUPAC Nameazane;[(2R,3R)-3,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-chromen-5-yl] hydrogen sulfate
SMILESCOc1ccc([C@H]2Oc3cc(O)cc(OS(=O)(=O)O)c3C[C@H]2O)cc1O.N
InChIInChI=1S/C16H16O9S.H3N/c1-23-13-3-2-8(4-11(13)18)16-12(19)7-10-14(24-16)5-9(17)6-15(10)25-26(20,21)22;/h2-6,12,16-19H,7H2,1H3,(H,20,21,22);1H3/t12-,16-;/m1./s1
InChIKeyDMHMXIAFPSXRQR-VQZRABBESA-N
XLogP1.49
TPSA177.75 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.39
LogP ≤ 51.49
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

[(2R,3R)-3,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-chromen-5-yl] hydrogen sulfate
CID 71579213
[3,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-chromen-5-yl] hydrogen sulfate
CID 78119649
[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
[3-hydroxy-2-methoxy-5-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]phenyl] hydrogen sulfate
CID 76956539
3,6,7-trihydroxy-2-(3-methoxy-4-sulfooxyphenyl)-3,4-dihydro-2H-chromene-5-sulfinic acid
CID 131834139
3,5,6-trihydroxy-2-(4-methoxy-3-sulfooxyphenyl)-3,4-dihydro-2H-chromene-7-sulfinic acid
CID 131834276
[2-hydroxy-4-[(2R,3S)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]phenyl] acetate
CID 102421449
3,5-dihydroxy-2-(4-methoxy-3-sulfooxyphenyl)-7-sulfino-3,4-dihydro-2H-chromen-6-olate
CID 131834275
hydroxy-[2-hydroxy-4-[(2R,3S)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]phenoxy]-oxophosphanium
CID 102455034
2-[2-hydroxy-4-(3-hydroxy-5,7-dimethoxy-3,4-dihydro-2H-chromen-2-yl)phenoxy]acetic acid
CID 78056008
(2S,3R,4S,5S,6R)-2-[4-[(2R,3S)-3,7-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-chromen-2-yl]-2-hydroxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 23258742

Frequently Asked Questions

What is the IUPAC name of azane;[(2R,3R)-3,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-chromen-5-yl] hydrogen sulfate?
The IUPAC name of azane;[(2R,3R)-3,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-chromen-5-yl] hydrogen sulfate (CID 71579212) is azane;[(2R,3R)-3,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-chromen-5-yl] hydrogen sulfate.
What is the SMILES notation for azane;[(2R,3R)-3,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-chromen-5-yl] hydrogen sulfate?
The canonical SMILES for azane;[(2R,3R)-3,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-chromen-5-yl] hydrogen sulfate is COc1ccc([C@H]2Oc3cc(O)cc(OS(=O)(=O)O)c3C[C@H]2O)cc1O.N.
What is the InChIKey of azane;[(2R,3R)-3,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-chromen-5-yl] hydrogen sulfate?
The InChIKey is DMHMXIAFPSXRQR-VQZRABBESA-N. The full InChI is InChI=1S/C16H16O9S.H3N/c1-23-13-3-2-8(4-11(13)18)16-12(19)7-10-14(24-16)5-9(17)6-15(10)25-26(20,21)22;/h2-6,12,16-19H,7H2,1H3,(H,20,21,22);1H3/t12-,16-;/m1./s1.
What are the key properties of azane;[(2R,3R)-3,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-chromen-5-yl] hydrogen sulfate?
azane;[(2R,3R)-3,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-chromen-5-yl] hydrogen sulfate has a molecular weight of 401.39 g/mol, XLogP of 1.49, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for azane;[(2R,3R)-3,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-chromen-5-yl] hydrogen sulfate is sourced from PubChem (CID 71579212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).