[(2S,3S)-3-(3,4-dihydroxyphenyl)-6-formyl-2,3-dihydro-1,4-benzodioxin-2-yl] hydrogen sulfate

C15H12O9S — CID 162844504

IUPAC[(2S,3S)-3-(3,4-dihydroxyphenyl)-6-formyl-2,3-dihydro-1,4-benzodioxin-2-yl] hydrogen sulfate
SMILESO=Cc1ccc2c(c1)O[C@@H](c1ccc(O)c(O)c1)[C@H](OS(=O)(=O)O)O2
InChIInChI=1S/C15H12O9S/c16-7-8-1-4-12-13(5-8)22-14(15(23-12)24-25(19,20)21)9-2-3-10(17)11(18)6-9/h1-7,14-15,17-18H,(H,19,20,21)/t14-,15-/m0/s1
InChIKeyHRSCGKVISDRQDA-GJZGRUSLSA-N
MW368.32 g/mol
LogP1.57
Rot. Bonds4

About [(2S,3S)-3-(3,4-dihydroxyphenyl)-6-formyl-2,3-dihydro-1,4-benzodioxin-2-yl] hydrogen sulfate

[(2S,3S)-3-(3,4-dihydroxyphenyl)-6-formyl-2,3-dihydro-1,4-benzodioxin-2-yl] hydrogen sulfate (PubChem CID 162844504) has the molecular formula C15H12O9S and a molecular weight of 368.32 g/mol. Its IUPAC name is [(2S,3S)-3-(3,4-dihydroxyphenyl)-6-formyl-2,3-dihydro-1,4-benzodioxin-2-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(2S,3S)-3-(3,4-dihydroxyphenyl)-6-formyl-2,3-dihydro-1,4-benzodioxin-2-yl] hydrogen sulfate
PubChem CID162844504
Molecular FormulaC15H12O9S
Molecular Weight368.32 g/mol
Exact Mass368.02
IUPAC Name[(2S,3S)-3-(3,4-dihydroxyphenyl)-6-formyl-2,3-dihydro-1,4-benzodioxin-2-yl] hydrogen sulfate
SMILESO=Cc1ccc2c(c1)O[C@@H](c1ccc(O)c(O)c1)[C@H](OS(=O)(=O)O)O2
InChIInChI=1S/C15H12O9S/c16-7-8-1-4-12-13(5-8)22-14(15(23-12)24-25(19,20)21)9-2-3-10(17)11(18)6-9/h1-7,14-15,17-18H,(H,19,20,21)/t14-,15-/m0/s1
InChIKeyHRSCGKVISDRQDA-GJZGRUSLSA-N
XLogP1.57
TPSA139.59 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.32
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-[2-(3,4-dihydroxyphenyl)-3-[2-hydroxy-4-(2-sulfooxyethenyl)phenoxy]-2,3-dihydro-1,4-benzodioxin-6-yl]ethenyl hydrogen sulfate
CID 74342457
4-[(2R,3R)-3-(3,5-dihydroxyphenyl)-6-[(Z)-2-(3,5-dihydroxyphenyl)ethenyl]-2,3-dihydro-1,4-benzodioxin-2-yl]benzene-1,2-diol
CID 163190490
(E)-3-[4-[[(2R,3S)-6-[(E)-2-carboxyethenyl]-3-(3,4-dihydroxyphenyl)-2,3-dihydro-1,4-benzodioxin-2-yl]oxy]-3-hydroxyphenyl]prop-2-enoic acid
CID 25017443
3-[(2S,3S)-3-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]prop-2-enal
CID 163025001
4-[3-(hydroxymethyl)-6-[2-(hydroxymethyl)-6-(3-hydroxyprop-1-enyl)-2,3-dihydro-1,4-benzodioxin-3-yl]-2,3-dihydro-1,4-benzodioxin-2-yl]benzene-1,2-diol
CID 73087047
2-[(E)-2-[(2R)-2-(diaminomethylideneamino)-3-(3,4-dihydroxyphenyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethenyl]guanidine
CID 162889100
2-[2-[(2R,3R)-2-(diaminomethylideneamino)-3-(3,4-dihydroxyphenyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethenyl]guanidine
CID 162889098
(2R,3R)-3-(hydroxymethyl)-2-phenyl-2,3-dihydro-1,4-benzodioxine-6-carbaldehyde
CID 11414547
4-[(2S,3S)-3-(hydroxymethyl)-6-(3-hydroxyprop-1-enyl)-2,3-dihydro-1,4-benzodioxin-2-yl]benzene-1,2-diol
CID 162904235
4-[(2S,3S)-2-(hydroxymethyl)-6-[(E)-3-hydroxyprop-1-enyl]-2,3-dihydro-1,4-benzodioxin-3-yl]benzene-1,2-diol
CID 76853576
benzaldehyde;3,4-dihydroxybenzaldehyde
CID 160880582
4-[(2S,3R)-3-(diaminomethylamino)-6-[(E)-2-(diaminomethylamino)ethenyl]-2,3-dihydro-1,4-benzodioxin-2-yl]benzene-1,2-diol
CID 163132308

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-(3,4-dihydroxyphenyl)-6-formyl-2,3-dihydro-1,4-benzodioxin-2-yl] hydrogen sulfate?
The IUPAC name of [(2S,3S)-3-(3,4-dihydroxyphenyl)-6-formyl-2,3-dihydro-1,4-benzodioxin-2-yl] hydrogen sulfate (CID 162844504) is [(2S,3S)-3-(3,4-dihydroxyphenyl)-6-formyl-2,3-dihydro-1,4-benzodioxin-2-yl] hydrogen sulfate.
What is the SMILES notation for [(2S,3S)-3-(3,4-dihydroxyphenyl)-6-formyl-2,3-dihydro-1,4-benzodioxin-2-yl] hydrogen sulfate?
The canonical SMILES for [(2S,3S)-3-(3,4-dihydroxyphenyl)-6-formyl-2,3-dihydro-1,4-benzodioxin-2-yl] hydrogen sulfate is O=Cc1ccc2c(c1)O[C@@H](c1ccc(O)c(O)c1)[C@H](OS(=O)(=O)O)O2.
What is the InChIKey of [(2S,3S)-3-(3,4-dihydroxyphenyl)-6-formyl-2,3-dihydro-1,4-benzodioxin-2-yl] hydrogen sulfate?
The InChIKey is HRSCGKVISDRQDA-GJZGRUSLSA-N. The full InChI is InChI=1S/C15H12O9S/c16-7-8-1-4-12-13(5-8)22-14(15(23-12)24-25(19,20)21)9-2-3-10(17)11(18)6-9/h1-7,14-15,17-18H,(H,19,20,21)/t14-,15-/m0/s1.
What are the key properties of [(2S,3S)-3-(3,4-dihydroxyphenyl)-6-formyl-2,3-dihydro-1,4-benzodioxin-2-yl] hydrogen sulfate?
[(2S,3S)-3-(3,4-dihydroxyphenyl)-6-formyl-2,3-dihydro-1,4-benzodioxin-2-yl] hydrogen sulfate has a molecular weight of 368.32 g/mol, XLogP of 1.57, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-3-(3,4-dihydroxyphenyl)-6-formyl-2,3-dihydro-1,4-benzodioxin-2-yl] hydrogen sulfate is sourced from PubChem (CID 162844504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).