[(2R,3R)-5-hydroxy-2-[(2R,3R)-3-(3-methoxy-4-sulfooxyphenyl)-2-(sulfooxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-4-oxo-3-sulfooxy-2,3-dihydrochromen-7-yl] hydrogen sulfate

C25H22O22S4 — CID 71562199

IUPAC[(2R,3R)-5-hydroxy-2-[(2R,3R)-3-(3-methoxy-4-sulfooxyphenyl)-2-(sulfooxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-4-oxo-3-sulfooxy-2,3-dihydrochromen-7-yl] hydrogen sulfate
SMILESCOc1cc([C@H]2Oc3cc([C@H]4Oc5cc(OS(=O)(=O)O)cc(O)c5C(=O)[C@@H]4OS(=O)(=O)O)ccc3O[C@@H]2COS(=O)(=O)O)ccc1OS(=O)(=O)O
InChIInChI=1S/C25H22O22S4/c1-40-17-6-11(3-5-16(17)46-50(34,35)36)23-20(10-41-48(28,29)30)42-15-4-2-12(7-18(15)43-23)24-25(47-51(37,38)39)22(27)21-14(26)8-13(9-19(21)44-24)45-49(31,32)33/h2-9,20,23-26H,10H2,1H3,(H,28,29,30)(H,31,32,33)(H,34,35,36)(H,37,38,39)/t20-,23-,24-,25+/m1/s1
InChIKeyOJZKWTJQHCDBDF-HVHOJJEHSA-N
MW802.70 g/mol
LogP0.97
Rot. Bonds12

About [(2R,3R)-5-hydroxy-2-[(2R,3R)-3-(3-methoxy-4-sulfooxyphenyl)-2-(sulfooxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-4-oxo-3-sulfooxy-2,3-dihydrochromen-7-yl] hydrogen sulfate

[(2R,3R)-5-hydroxy-2-[(2R,3R)-3-(3-methoxy-4-sulfooxyphenyl)-2-(sulfooxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-4-oxo-3-sulfooxy-2,3-dihydrochromen-7-yl] hydrogen sulfate (PubChem CID 71562199) has the molecular formula C25H22O22S4 and a molecular weight of 802.70 g/mol. Its IUPAC name is [(2R,3R)-5-hydroxy-2-[(2R,3R)-3-(3-methoxy-4-sulfooxyphenyl)-2-(sulfooxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-4-oxo-3-sulfooxy-2,3-dihydrochromen-7-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(2R,3R)-5-hydroxy-2-[(2R,3R)-3-(3-methoxy-4-sulfooxyphenyl)-2-(sulfooxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-4-oxo-3-sulfooxy-2,3-dihydrochromen-7-yl] hydrogen sulfate
PubChem CID71562199
Molecular FormulaC25H22O22S4
Molecular Weight802.70 g/mol
Exact Mass801.95
IUPAC Name[(2R,3R)-5-hydroxy-2-[(2R,3R)-3-(3-methoxy-4-sulfooxyphenyl)-2-(sulfooxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-4-oxo-3-sulfooxy-2,3-dihydrochromen-7-yl] hydrogen sulfate
SMILESCOc1cc([C@H]2Oc3cc([C@H]4Oc5cc(OS(=O)(=O)O)cc(O)c5C(=O)[C@@H]4OS(=O)(=O)O)ccc3O[C@@H]2COS(=O)(=O)O)ccc1OS(=O)(=O)O
InChIInChI=1S/C25H22O22S4/c1-40-17-6-11(3-5-16(17)46-50(34,35)36)23-20(10-41-48(28,29)30)42-15-4-2-12(7-18(15)43-23)24-25(47-51(37,38)39)22(27)21-14(26)8-13(9-19(21)44-24)45-49(31,32)33/h2-9,20,23-26H,10H2,1H3,(H,28,29,30)(H,31,32,33)(H,34,35,36)(H,37,38,39)/t20-,23-,24-,25+/m1/s1
InChIKeyOJZKWTJQHCDBDF-HVHOJJEHSA-N
XLogP0.97
TPSA328.62 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500802.70
LogP ≤ 50.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze [(2R,3R)-5-hydroxy-2-[(2R,3R)-3-(3-methoxy-4-sulfooxyphenyl)-2-(sulfooxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-4-oxo-3-sulfooxy-2,3-dihydrochromen-7-yl] hydrogen sulfate with MolForge

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Related Compounds

(2R,3R)-2-[(2S,3S)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-3,5-dihydroxy-7-methoxy-2,3-dihydrochromen-4-one
CID 71524029
(2R)-3,5-dihydroxy-2-[(2R,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-7-methoxy-2,3-dihydrochromen-4-one
CID 145053407
(2R)-3,5,7-trihydroxy-2-[(2R,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-one
CID 121263992
[(2R,3S)-3-(4-acetyloxy-3-methoxyphenyl)-6-[(2R,3S)-3,5,7-triacetyloxy-4-oxo-2,3-dihydrochromen-2-yl]-2,3-dihydro-1,4-benzodioxin-2-yl]methyl acetate
CID 7564629
(3S)-3,5,7-trihydroxy-2-[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-one
CID 131632597
(2S,3S)-3,5,7-trihydroxy-2-[(2S,3R)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-one
CID 7073226
3,5,7-trihydroxy-2-[(2R,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-one
CID 18604928
4-[[(2S,3S)-6-[(2S,3S)-3-(3-carboxypropanoyloxy)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-2-yl]-3-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1,4-benzodioxin-2-yl]methoxy]-4-oxobutanoic acid
CID 124929904
4-[[(2R,3S)-6-[(2S,3S)-3-(3-carboxypropanoyloxy)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-2-yl]-3-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1,4-benzodioxin-2-yl]methoxy]-4-oxobutanoic acid
CID 124929906
4-[[(2R,3R)-6-[(3R)-3-(3-carboxypropanoyloxy)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-2-yl]-3-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1,4-benzodioxin-2-yl]methoxy]-4-oxobutanoic acid
CID 46202617
4-[[(2S,3S)-6-[(2S,3R)-3-(3-carboxypropanoyloxy)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-2-yl]-3-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1,4-benzodioxin-2-yl]methoxy]-4-oxobutanoic acid
CID 124929905
2-methylpropane;3,5,7-trihydroxy-2-[2-(4-hydroxy-3-methoxyphenyl)-3-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-one
CID 145053428

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-5-hydroxy-2-[(2R,3R)-3-(3-methoxy-4-sulfooxyphenyl)-2-(sulfooxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-4-oxo-3-sulfooxy-2,3-dihydrochromen-7-yl] hydrogen sulfate?
The IUPAC name of [(2R,3R)-5-hydroxy-2-[(2R,3R)-3-(3-methoxy-4-sulfooxyphenyl)-2-(sulfooxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-4-oxo-3-sulfooxy-2,3-dihydrochromen-7-yl] hydrogen sulfate (CID 71562199) is [(2R,3R)-5-hydroxy-2-[(2R,3R)-3-(3-methoxy-4-sulfooxyphenyl)-2-(sulfooxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-4-oxo-3-sulfooxy-2,3-dihydrochromen-7-yl] hydrogen sulfate.
What is the SMILES notation for [(2R,3R)-5-hydroxy-2-[(2R,3R)-3-(3-methoxy-4-sulfooxyphenyl)-2-(sulfooxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-4-oxo-3-sulfooxy-2,3-dihydrochromen-7-yl] hydrogen sulfate?
The canonical SMILES for [(2R,3R)-5-hydroxy-2-[(2R,3R)-3-(3-methoxy-4-sulfooxyphenyl)-2-(sulfooxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-4-oxo-3-sulfooxy-2,3-dihydrochromen-7-yl] hydrogen sulfate is COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(OS(=O)(=O)O)cc(O)c5C(=O)[C@@H]4OS(=O)(=O)O)ccc3O[C@@H]2COS(=O)(=O)O)ccc1OS(=O)(=O)O.
What is the InChIKey of [(2R,3R)-5-hydroxy-2-[(2R,3R)-3-(3-methoxy-4-sulfooxyphenyl)-2-(sulfooxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-4-oxo-3-sulfooxy-2,3-dihydrochromen-7-yl] hydrogen sulfate?
The InChIKey is OJZKWTJQHCDBDF-HVHOJJEHSA-N. The full InChI is InChI=1S/C25H22O22S4/c1-40-17-6-11(3-5-16(17)46-50(34,35)36)23-20(10-41-48(28,29)30)42-15-4-2-12(7-18(15)43-23)24-25(47-51(37,38)39)22(27)21-14(26)8-13(9-19(21)44-24)45-49(31,32)33/h2-9,20,23-26H,10H2,1H3,(H,28,29,30)(H,31,32,33)(H,34,35,36)(H,37,38,39)/t20-,23-,24-,25+/m1/s1.
What are the key properties of [(2R,3R)-5-hydroxy-2-[(2R,3R)-3-(3-methoxy-4-sulfooxyphenyl)-2-(sulfooxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-4-oxo-3-sulfooxy-2,3-dihydrochromen-7-yl] hydrogen sulfate?
[(2R,3R)-5-hydroxy-2-[(2R,3R)-3-(3-methoxy-4-sulfooxyphenyl)-2-(sulfooxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-4-oxo-3-sulfooxy-2,3-dihydrochromen-7-yl] hydrogen sulfate has a molecular weight of 802.70 g/mol, XLogP of 0.97, 12 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-5-hydroxy-2-[(2R,3R)-3-(3-methoxy-4-sulfooxyphenyl)-2-(sulfooxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-4-oxo-3-sulfooxy-2,3-dihydrochromen-7-yl] hydrogen sulfate is sourced from PubChem (CID 71562199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).