[(2S,3S)-6-hydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate

C22H18O10 — CID 25133183

IUPAC[(2S,3S)-6-hydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
SMILESO=C(O[C@H]1Cc2cc(O)ccc2O[C@H]1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C22H18O10/c23-12-1-2-17-9(3-12)8-18(21(31-17)10-4-13(24)19(28)14(25)5-10)32-22(30)11-6-15(26)20(29)16(27)7-11/h1-7,18,21,23-29H,8H2/t18-,21-/m0/s1
InChIKeyPZNMGQSNIVNDKO-RXVVDRJESA-N
MW442.38 g/mol
LogP2.53
Rot. Bonds3

About [(2S,3S)-6-hydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate

[(2S,3S)-6-hydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate (PubChem CID 25133183) has the molecular formula C22H18O10 and a molecular weight of 442.38 g/mol. Its IUPAC name is [(2S,3S)-6-hydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate.

Molecular Properties

Compound Name[(2S,3S)-6-hydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
PubChem CID25133183
Molecular FormulaC22H18O10
Molecular Weight442.38 g/mol
Exact Mass442.09
IUPAC Name[(2S,3S)-6-hydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
SMILESO=C(O[C@H]1Cc2cc(O)ccc2O[C@H]1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C22H18O10/c23-12-1-2-17-9(3-12)8-18(21(31-17)10-4-13(24)19(28)14(25)5-10)32-22(30)11-6-15(26)20(29)16(27)7-11/h1-7,18,21,23-29H,8H2/t18-,21-/m0/s1
InChIKeyPZNMGQSNIVNDKO-RXVVDRJESA-N
XLogP2.53
TPSA177.14 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.38
LogP ≤ 52.53
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3R)-5-hydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
CID 166479708
[(2R,3S)-6-(5-aminopentyl)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
CID 102265969
[(2S,3R)-7-hydroxy-5-(3,4,5-trihydroxybenzoyl)oxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
CID 102224147
[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate;[(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
CID 143433236
[(2R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3-fluoro-4,5-dihydroxybenzoate
CID 175537309
[(2R,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
CID 5276454
[(2R,3R)-5-hydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,5-dihydroxy-4-methoxybenzoate
CID 166479837
[(2R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4-dihydroxy-5-methylbenzoate
CID 160928712
[(2R)-2-(3,5-dihydroxy-4-methoxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
CID 175537214
[(2R,3S)-2-(3,5-dihydroxy-4-methoxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
CID 118218670
[(2S,3S)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4-dihydroxy-5-methoxybenzoate
CID 25060974
[(2R,3R)-8-[(1S)-1-[(2R,3R)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-6-yl]ethyl]-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
CID 10056691

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-6-hydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate?
The IUPAC name of [(2S,3S)-6-hydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate (CID 25133183) is [(2S,3S)-6-hydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate.
What is the SMILES notation for [(2S,3S)-6-hydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate?
The canonical SMILES for [(2S,3S)-6-hydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate is O=C(O[C@H]1Cc2cc(O)ccc2O[C@H]1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1.
What is the InChIKey of [(2S,3S)-6-hydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate?
The InChIKey is PZNMGQSNIVNDKO-RXVVDRJESA-N. The full InChI is InChI=1S/C22H18O10/c23-12-1-2-17-9(3-12)8-18(21(31-17)10-4-13(24)19(28)14(25)5-10)32-22(30)11-6-15(26)20(29)16(27)7-11/h1-7,18,21,23-29H,8H2/t18-,21-/m0/s1.
What are the key properties of [(2S,3S)-6-hydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate?
[(2S,3S)-6-hydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate has a molecular weight of 442.38 g/mol, XLogP of 2.53, 3 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-6-hydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate is sourced from PubChem (CID 25133183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).