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

C16H16O9S — CID 71579211

IUPAC[2-methoxy-5-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]phenyl] hydrogen sulfate
SMILESCOc1ccc([C@H]2Oc3cc(O)cc(O)c3C[C@H]2O)cc1OS(=O)(=O)O
InChIInChI=1S/C16H16O9S/c1-23-13-3-2-8(4-15(13)25-26(20,21)22)16-12(19)7-10-11(18)5-9(17)6-14(10)24-16/h2-6,12,16-19H,7H2,1H3,(H,20,21,22)/t12-,16-/m1/s1
InChIKeyPCLCJMJFLFTHDU-MLGOLLRUSA-N
MW384.36 g/mol
LogP1.33
Rot. Bonds4

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

[2-methoxy-5-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]phenyl] hydrogen sulfate (PubChem CID 71579211) has the molecular formula C16H16O9S and a molecular weight of 384.36 g/mol. Its IUPAC name is [2-methoxy-5-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]phenyl] hydrogen sulfate.

Molecular Properties

Compound Name[2-methoxy-5-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]phenyl] hydrogen sulfate
PubChem CID71579211
Molecular FormulaC16H16O9S
Molecular Weight384.36 g/mol
Exact Mass384.05
IUPAC Name[2-methoxy-5-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]phenyl] hydrogen sulfate
SMILESCOc1ccc([C@H]2Oc3cc(O)cc(O)c3C[C@H]2O)cc1OS(=O)(=O)O
InChIInChI=1S/C16H16O9S/c1-23-13-3-2-8(4-15(13)25-26(20,21)22)16-12(19)7-10-11(18)5-9(17)6-14(10)24-16/h2-6,12,16-19H,7H2,1H3,(H,20,21,22)/t12-,16-/m1/s1
InChIKeyPCLCJMJFLFTHDU-MLGOLLRUSA-N
XLogP1.33
TPSA142.75 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.36
LogP ≤ 51.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[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
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
[3-hydroxy-2-methoxy-5-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]phenyl] hydrogen sulfate
CID 76956539
3,5,6-trihydroxy-2-(4-methoxy-3-sulfooxyphenyl)-3,4-dihydro-2H-chromene-7-sulfinic acid
CID 131834276
3,5-dihydroxy-2-(4-methoxy-3-sulfooxyphenyl)-7-sulfino-3,4-dihydro-2H-chromen-6-olate
CID 131834275
3,6,7-trihydroxy-2-(3-methoxy-4-sulfooxyphenyl)-3,4-dihydro-2H-chromene-5-sulfinic acid
CID 131834139
2-(4-methoxy-3-phenylmethoxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
CID 146393584
2-(4-hydroxy-3,5-dimethoxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
CID 607273
[2-methoxycarbonyloxy-4-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]phenyl] methyl carbonate
CID 86271617
3,4,5-trihydroxy-6-[2-methoxy-5-(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)phenoxy]oxane-2-carboxylic acid
CID 78054226

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-5-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]phenyl] hydrogen sulfate?
The IUPAC name of [2-methoxy-5-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]phenyl] hydrogen sulfate (CID 71579211) is [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 [2-methoxy-5-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]phenyl] hydrogen sulfate?
The canonical SMILES for [2-methoxy-5-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]phenyl] hydrogen sulfate is COc1ccc([C@H]2Oc3cc(O)cc(O)c3C[C@H]2O)cc1OS(=O)(=O)O.
What is the InChIKey of [2-methoxy-5-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]phenyl] hydrogen sulfate?
The InChIKey is PCLCJMJFLFTHDU-MLGOLLRUSA-N. The full InChI is InChI=1S/C16H16O9S/c1-23-13-3-2-8(4-15(13)25-26(20,21)22)16-12(19)7-10-11(18)5-9(17)6-14(10)24-16/h2-6,12,16-19H,7H2,1H3,(H,20,21,22)/t12-,16-/m1/s1.
What are the key properties of [2-methoxy-5-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]phenyl] hydrogen sulfate?
[2-methoxy-5-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]phenyl] hydrogen sulfate has a molecular weight of 384.36 g/mol, XLogP of 1.33, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-5-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]phenyl] hydrogen sulfate is sourced from PubChem (CID 71579211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).